 vasp.4.6.27 26Jun05 complex 
 executed on             LinuxIFC date 2012.08.16  08:54:48
 serial version


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:   PAW_PBE Pt 05Jan2001                   
 POTCAR:   PAW_PBE C 08Apr2002                    
 POTCAR:   PAW_PBE Pt 05Jan2001                   
   VRHFIN =Pt: s1d9                                                             
   LEXCH  = PE                                                                  
   EATOM  =   729.1171 eV,   53.5886 Ry                                         
                                                                                
   TITEL  = PAW_PBE Pt 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                      
   RCLOC  =    1.896    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  358.966                                                            
   DEXC   =    -.039                                                            
   RMAX   =    3.038    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.590    radius for radial grids                                 
   QCUT   =   -4.114; QGAM   =    8.228    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     1  -.200     23  2.500                                                     
     1  1.500     23  2.500                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE C 08Apr2002                    
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =     .863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.266    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
   QCUT   =   -5.516; QGAM   =   11.032    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0   .000     23  1.200                                                     
     1   .000     23  1.500                                                     
     1  2.500     23  1.500                                                     
     2   .000      7  1.500                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 11.34, 28.57] = [ 36.00,228.61] Ry 
 Optimized for a Real-space Cutoff    1.41 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     11    11.338     3.643    0.65E-05    0.36E-05    0.31E-06
   2     11    11.338    46.462    0.12E-03    0.24E-03    0.79E-05
   0     12    11.338    13.796    0.17E-04    0.31E-05    0.19E-06
   0     12    11.338    57.669    0.53E-04    0.56E-04    0.54E-05
   1     12    11.338     7.440    0.21E-04    0.40E-05    0.38E-06
   1     12    11.338    10.255    0.89E-04    0.25E-04    0.14E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 11.31, 28.40] = [ 35.82,225.87] Ry 
 Optimized for a Real-space Cutoff    0.93 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.310     5.582    0.36E-04    0.13E-04    0.14E-07
   0      8    11.310    69.432    0.28E-03    0.21E-03    0.12E-06
   1      7    11.310     2.780    0.37E-04    0.49E-04    0.24E-07
   1      7    11.310     4.549    0.27E-03    0.38E-03    0.88E-07
 PAW_PBE Pt 05Jan2001                   :
 energy of atom  1       EATOM= -729.1171
 kinetic energy error for atom=    0.0039 (will be added to EATOM!!)
 PAW_PBE C 08Apr2002                    :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: g55ptH                                  
  positions in direct lattice
  velocities in cartesian coordinates
 


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 ion  position               nearest neighbor table
   1  0.333  0.467  0.599-  39 2.42  15 2.42  33 2.42   9 2.42  14 2.42  34 2.42
   2  1.000  1.000  0.499-  27 1.42  51 1.43  31 1.43
   3  1.000  0.200  0.500-  47 1.42  28 1.43  27 1.43
   4  1.000  0.400  0.500-  48 1.42  28 1.43  29 1.43
   5  1.000  0.600  0.499-  29 1.42  49 1.43  30 1.43
   6  1.000  0.800  0.499-  31 1.43  50 1.43  30 1.43
   7  0.200  1.000  0.499-  32 1.42  36 1.43  31 1.43
   8  0.199  0.199  0.500-  33 1.42  27 1.43  32 1.43
   9  0.199  0.399  0.502-  28 1.42  34 1.44  33 1.44   1 2.42
  10  0.199  0.601  0.500-  34 1.42  35 1.43  29 1.43
  11  0.200  0.800  0.499-  35 1.42  36 1.43  30 1.43
  12  0.400  1.000  0.499-  37 1.43  41 1.43  36 1.43
  13  0.400  0.200  0.500-  37 1.42  38 1.43  32 1.43
  14  0.401  0.399  0.502-  38 1.42  33 1.44  39 1.44   1 2.42
  15  0.401  0.601  0.502-  40 1.42  34 1.44  39 1.44   1 2.42
  16  0.400  0.800  0.500-  41 1.42  40 1.43  35 1.43
  17  0.600  0.000  0.499-  42 1.43  41 1.43  46 1.43
  18  0.600  0.200  0.499-  42 1.43  43 1.43  37 1.43
  19  0.600  0.400  0.500-  43 1.42  38 1.43  44 1.43
  20  0.601  0.601  0.500-  39 1.42  45 1.43  44 1.43
  21  0.600  0.800  0.500-  46 1.42  40 1.43  45 1.43
  22  0.800  1.000  0.499-  46 1.43  47 1.43  51 1.43
  23  0.800  0.200  0.499-  42 1.43  48 1.43  47 1.43
  24  0.800  0.400  0.499-  43 1.43  48 1.43  49 1.43
  25  0.800  0.600  0.499-  44 1.42  49 1.43  50 1.43
  26  0.800  0.800  0.499-  45 1.42  51 1.43  50 1.43
  27  0.066  0.133  0.500-   2 1.42   8 1.43   3 1.43
  28  0.066  0.333  0.500-   9 1.42   3 1.43   4 1.43
  29  0.066  0.533  0.500-   5 1.42  10 1.43   4 1.43
  30  0.067  0.733  0.499-   6 1.43   5 1.43  11 1.43
  31  0.067  0.933  0.499-   6 1.43   7 1.43   2 1.43
  32  0.267  0.133  0.500-   7 1.42   8 1.43  13 1.43
  33  0.266  0.332  0.502-   8 1.42  14 1.44   9 1.44   1 2.42
  34  0.266  0.534  0.502-  10 1.42  15 1.44   9 1.44   1 2.42
  35  0.267  0.734  0.500-  11 1.42  10 1.43  16 1.43
  36  0.267  0.933  0.499-  11 1.43   7 1.43  12 1.43
  37  0.467  0.133  0.499-  13 1.42  12 1.43  18 1.43
  38  0.467  0.333  0.500-  14 1.42  13 1.43  19 1.43
  39  0.468  0.534  0.502-  20 1.42  14 1.44  15 1.44   1 2.42
  40  0.467  0.734  0.500-  15 1.42  21 1.43  16 1.43
  41  0.467  0.934  0.499-  16 1.42  12 1.43  17 1.43
  42  0.667  0.133  0.499-  23 1.43  17 1.43  18 1.43
  43  0.667  0.333  0.499-  19 1.42  24 1.43  18 1.43
  44  0.667  0.533  0.500-  25 1.42  20 1.43  19 1.43
  45  0.667  0.734  0.500-  26 1.42  20 1.43  21 1.43
  46  0.667  0.934  0.499-  21 1.42  22 1.43  17 1.43
  47  0.866  0.133  0.499-   3 1.42  22 1.43  23 1.43
  48  0.866  0.333  0.499-   4 1.42  24 1.43  23 1.43
  49  0.867  0.533  0.499-   5 1.43  25 1.43  24 1.43
  50  0.867  0.733  0.499-   6 1.43  25 1.43  26 1.43
  51  0.867  0.933  0.499-  26 1.43   2 1.43  22 1.43
 
  LATTYP: Found a hexagonal cell.
 ALAT       =    12.3567937608
 C/A-ratio  =     1.6144951401
  
  Lattice vectors:
  
 A1 = (  12.3567982918,   0.0000015505,   0.0000000000)
 A2 = (  -6.1784044506,  10.7012975104,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  19.9499834746)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_6v.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 12 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_6v.

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 12 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_6v.

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found 12 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 12 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_6v.
 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      6.000000
  0.400000  0.000000  0.000000      6.000000
  0.200000  0.200000  0.000000      6.000000
  0.400000  0.200000  0.000000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.016185  0.009345  0.000000      6.000000
  0.032371  0.018689  0.000000      6.000000
  0.016185  0.028034  0.000000      6.000000
  0.032371  0.037379  0.000000      6.000000
 
 TETIRR: Found     15 inequivalent tetrahedra from      150


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-Points           NKPTS =      5   number of bands    NBANDS=    157
   number of dos      NEDOS =    301   number of ions     NIONS =     51
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5439   max aug-charges    IRDMAX=  12798
   dimension x,y,z NGX =    90 NGY =   90 NGZ =  150
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  224
   support grid    NGXF=   140 NGYF=  140 NGZF=  224
   ions per type =               1  50
 NGX,Y,Z   is equivalent  to a cutoff of  12.11, 12.11, 12.50 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.84, 18.84, 18.67 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    90 NGY =   90 NGZ =  145
 SYSTEM =  g55ptH                                  
 POSCAR =  g55ptH                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = high      medium, high low
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  22.53 22.53 36.37*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00040  -0.00040
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   0.50    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.349E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 12.01
  Ionic Valenz
   ZVAL   =  10.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =     210.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   ISMEAR =    -5;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      51.73       349.07
  Fermi-wavevector in a.u.,eV,Ry     =   0.704238  6.747830  0.495952

 Second variation
   LSECVAR=     F    do a second variation
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.356798292  0.000001550  0.000000000     0.080927106  0.046723343  0.000000000
    -6.178404451 10.701297510  0.000000000    -0.000000012  0.093446606  0.000000000
     0.000000000  0.000000000 19.949983475     0.000000000  0.000000000  0.050125355

  length of vectors
    12.356798292 12.356797723 19.949983475     0.093446601  0.093446606  0.050125355


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.360241348  0.000001543  0.000000000     0.080904563  0.046710328  0.000000000
    -6.180125987 10.704279278  0.000000000    -0.000000012  0.093420575  0.000000000
     0.000000000  0.000000000 19.938870546     0.000000000  0.000000000  0.050153292

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       0.040
   0.01618542  0.00934467  0.00000000       0.240
   0.03237084  0.01868934  0.00000000       0.240
   0.01618542  0.02803399  0.00000000       0.240
   0.03237084  0.03737866  0.00000000       0.240
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.240
   0.40000000  0.00000000  0.00000000       0.240
   0.20000000  0.20000000  0.00000000       0.240
   0.40000000  0.20000000  0.00000000       0.240
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333334  0.46666668  0.59934552
   0.99984130  0.99981579  0.49948852
   0.99955043  0.19957041  0.49992218
   0.99955043  0.39998003  0.49992218
   0.99984130  0.60002554  0.49948852
   1.00000000  0.80000001  0.49935135
   0.19997449  0.99981579  0.49948852
   0.19941804  0.19883607  0.50048997
   0.19856806  0.39928404  0.50197372
   0.19941804  0.60058199  0.50048997
   0.19997449  0.80015871  0.49948852
   0.39996521  0.99998260  0.49938834
   0.40001998  0.19957041  0.49992218
   0.40071598  0.39928404  0.50197372
   0.40071598  0.60143196  0.50197372
   0.40001998  0.80044958  0.49992218
   0.60004011  0.00008016  0.49943520
   0.60004011  0.19995992  0.49943520
   0.60042962  0.39998003  0.49992218
   0.60116396  0.60058199  0.50048997
   0.60042962  0.80044958  0.49992218
   0.80001741  0.99998260  0.49938834
   0.79991985  0.19995992  0.49943520
   0.80001741  0.40003480  0.49938834
   0.80018423  0.60002554  0.49948852
   0.80018423  0.80015871  0.49948852
   0.06623708  0.13288377  0.49992218
   0.06550274  0.33275138  0.50048997
   0.06623708  0.53335334  0.49992218
   0.06662659  0.73337343  0.49943520
   0.06662659  0.93325317  0.49943520
   0.26664670  0.13288377  0.49992218
   0.26595071  0.33190140  0.50197372
   0.26595071  0.53404933  0.50197372
   0.26664670  0.73376294  0.49992218
   0.26670148  0.93335074  0.49938834
   0.46669218  0.13317464  0.49948852
   0.46724864  0.33275138  0.50048997
   0.46809861  0.53404933  0.50197372
   0.46724864  0.73449728  0.50048997
   0.46669218  0.93351755  0.49948852
   0.66666669  0.13333334  0.49935135
   0.66682539  0.33330783  0.49948852
   0.66711626  0.53335334  0.49992218
   0.66711626  0.73376294  0.49992218
   0.66682539  0.93351755  0.49948852
   0.86648246  0.13317464  0.49948852
   0.86648246  0.33330783  0.49948852
   0.86664928  0.53329856  0.49938834
   0.86674684  0.73337343  0.49943520
   0.86664928  0.93335074  0.49938834
 
 position of ions in cartesian coordinates  (Angst):
   1.23567738  4.99393954 11.95693331
   6.17757096 10.69932773  9.96478770
  11.11821632  2.13566388  9.97343920
   9.88000465  4.28030682  9.97343920
   8.64763681  6.42105334  9.96478770
   7.41407466  8.56103969  9.96205110
  -3.70622188 10.69932649  9.96478770
   1.23567879  2.12780425  9.98476673
  -0.01327275  4.27285757 10.01436732
  -1.24646999  6.42700687  9.98476673
  -2.47265972  8.56273674  9.96478770
  -1.23600754 10.70111195  9.96278916
   3.70993955  2.13566295  9.97343920
   2.48462821  4.27285789 10.01436732
   1.23567656  6.43610299 10.01436732
  -0.00253501  8.56584975  9.97343920
   7.41407927  0.00085878  9.96372407
   6.17914128  2.13983154  9.96372407
   4.94814928  4.28030620  9.97343920
   3.71782331  6.42700749  9.98476673
   2.47388640  8.56585006  9.97343920
   3.70735681 10.70111257  9.96278916
   8.64901495  2.13983185  9.96372407
   7.41407696  4.28089268  9.96278916
   6.18051462  6.42105303  9.96478770
   4.94401093  8.56273767  9.96478770
  -0.00253147  1.42202885  9.97343920
  -1.24646847  3.56087158  9.98476673
  -2.47679444  5.70757287  9.97343920
  -3.70778636  7.84804737  9.96372407
  -4.94272425  9.98701997  9.96372407
   2.47388985  1.42202916  9.97343920
   1.23567819  3.55177608 10.01436732
  -0.01327346  5.71502118 10.01436732
  -1.23858471  7.85221596  9.97343920
  -2.47104198  9.98806431  9.96278916
   4.94401438  1.42514217  9.96478770
   3.71782455  3.56087220  9.98476673
   2.48462732  5.71502150 10.01436732
   1.23567586  7.86007466  9.98476673
  -0.00082782  9.98984977  9.96478770
   7.41407848  1.42684077  9.96205110
   6.18051623  3.56682728  9.96478770
   4.94814839  5.70757380  9.97343920
   3.70993682  7.85221658  9.97343920
   2.47217781  9.98985008  9.96478770
   9.88414221  1.42514279  9.96478770
   8.64763842  3.56682759  9.96478770
   7.41407608  5.70698794  9.96278916
   6.17913818  7.84804861  9.96372407
   4.94239197  9.98806524  9.96278916
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :  0.00000.00000.0000  plane waves:  66961
 k-point  2 :  0.20000.00000.0000  plane waves:  67053
 k-point  3 :  0.40000.00000.0000  plane waves:  66963
 k-point  4 :  0.20000.20000.0000  plane waves:  66965
 k-point  5 :  0.40000.20000.0000  plane waves:  66948

 maximum number of plane-waves:  67053
 maximal index in each direction: 
   IXMAX= 22   IYMAX= 22   IZMAX= 36
   IXMIN=-22   IYMIN=-22   IZMIN=-36

 NGX is ok and might be reduce to  90
 NGY is ok and might be reduce to  90
 NGZ is ok and might be reduce to 146
 For storing wavefunctions 1682.49 MBYTES are necessary
 For predicting wavefunctions  762.94 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 73
  (NGX  =140   NGY  =140   NGZ  =224)
 gives a total of 147825 points
 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator         5235
 Maximum index for augmentation-charges        12213 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  VPU time    0.02: CPU time    0.01


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  VPU time    7.71: CPU time    7.71
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1347.36: CPU time  349.33
 BZINTS: Fermi energy: -3.768920;210.031034 electrons
         Band energy:***********;  BLOECHL correction: -0.011258
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   74.72: CPU time   19.08
    MIXING:  VPU time    0.12: CPU time    0.13
    ------------------------------------------
      LOOP:  VPU time 1430.32: CPU time  376.56

 eigenvalue-minimisations  :  3644
 total energy-change (2. order) :-0.4630045E+03  (-0.9548259E+01)
 number of electron  210.0310348 magnetization    0.3585946
 augmentation part     8.3669788 magnetization    0.0399521

 Broyden mixing:
  rms(total) = 0.33924E+00    rms(broyden)= 0.33910E+00
  rms(prec ) = 0.45546E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40814.53048750
  -V(xc)+E(xc)   XCENC  =       719.33813369
  PAW double counting   =      4024.98154985    -4061.16160006
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2575.38214239
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -463.00450147 eV

  energy without entropy =     -463.00450147  energy(sigma->0) =     -463.00450147


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


    POTLOK:  VPU time    7.73: CPU time    7.73
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1452.94: CPU time  379.09
 BZINTS: Fermi energy: -3.144209;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.75: CPU time   19.49
    MIXING:  VPU time    0.13: CPU time    0.14
    ------------------------------------------
      LOOP:  VPU time 1536.87: CPU time  406.75

 eigenvalue-minimisations  :  4063
 total energy-change (2. order) : 0.3651699E+00  (-0.6717619E+00)
 number of electron  210.0000002 magnetization    0.3270962
 augmentation part     8.0110996 magnetization    0.3288386

 Broyden mixing:
  rms(total) = 0.23840E+00    rms(broyden)= 0.23838E+00
  rms(prec ) = 0.30311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5683
  0.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40840.54744280
  -V(xc)+E(xc)   XCENC  =       720.29844747
  PAW double counting   =      4065.43042100    -4101.37173579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2550.19906637
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.63933155 eV

  energy without entropy =     -462.63933155  energy(sigma->0) =     -462.63933155


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  VPU time    7.70: CPU time    7.70
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1432.57: CPU time  373.54
 BZINTS: Fermi energy: -3.401478;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.86: CPU time   19.50
    MIXING:  VPU time    0.14: CPU time    0.14
    ------------------------------------------
      LOOP:  VPU time 1516.59: CPU time  401.17

 eigenvalue-minimisations  :  3988
 total energy-change (2. order) : 0.1461839E+00  (-0.7548261E-01)
 number of electron  210.0000003 magnetization    0.2821576
 augmentation part     8.2223056 magnetization    0.2767396

 Broyden mixing:
  rms(total) = 0.63230E-01    rms(broyden)= 0.63225E-01
  rms(prec ) = 0.89400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.5473  0.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40852.25821497
  -V(xc)+E(xc)   XCENC  =       720.38556225
  PAW double counting   =      4055.93368199    -4091.96149783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2538.34272406
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.49314769 eV

  energy without entropy =     -462.49314769  energy(sigma->0) =     -462.49314769


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  VPU time    7.71: CPU time    7.70
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1336.49: CPU time  348.37
 BZINTS: Fermi energy: -3.315337;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.23: CPU time   19.48
    MIXING:  VPU time    0.15: CPU time    0.15
    ------------------------------------------
      LOOP:  VPU time 1419.89: CPU time  376.00

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.6895891E-01  (-0.8491096E-02)
 number of electron  210.0000003 magnetization    0.2101253
 augmentation part     8.2039386 magnetization    0.2022509

 Broyden mixing:
  rms(total) = 0.34108E-01    rms(broyden)= 0.34106E-01
  rms(prec ) = 0.61092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9484
  1.1357  1.1357  0.5739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40871.25781311
  -V(xc)+E(xc)   XCENC  =       720.71773392
  PAW double counting   =      4061.56596381    -4097.45623271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2519.74388563
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.42418878 eV

  energy without entropy =     -462.42418878  energy(sigma->0) =     -462.42418878


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  VPU time    7.70: CPU time    7.70
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1327.81: CPU time  346.17
 BZINTS: Fermi energy: -3.129870;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.85: CPU time   19.57
    MIXING:  VPU time    0.15: CPU time    0.16
    ------------------------------------------
      LOOP:  VPU time 1411.87: CPU time  373.89

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.4078216E-02  (-0.3227654E-02)
 number of electron  210.0000003 magnetization    0.1267149
 augmentation part     8.1856409 magnetization    0.1201342

 Broyden mixing:
  rms(total) = 0.17670E-01    rms(broyden)= 0.17668E-01
  rms(prec ) = 0.41985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  1.5770  0.5780  1.1377  0.8044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40899.10835572
  -V(xc)+E(xc)   XCENC  =       721.03106093
  PAW double counting   =      4065.08128437    -4100.79905636
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2492.38324516
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.42826699 eV

  energy without entropy =     -462.42826699  energy(sigma->0) =     -462.42826699


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  VPU time    7.71: CPU time    7.70
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1262.84: CPU time  328.79
 BZINTS: Fermi energy: -3.033470;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.74: CPU time   19.45
    MIXING:  VPU time    0.18: CPU time    0.17
    ------------------------------------------
      LOOP:  VPU time 1346.82: CPU time  356.40

 eigenvalue-minimisations  :  3359
 total energy-change (2. order) : 0.7834672E-03  (-0.1894664E-02)
 number of electron  210.0000003 magnetization    0.0606350
 augmentation part     8.1814415 magnetization    0.0585752

 Broyden mixing:
  rms(total) = 0.16014E-01    rms(broyden)= 0.16013E-01
  rms(prec ) = 0.30885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1734
  2.1123  1.4746  0.9634  0.7465  0.5703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40929.51949117
  -V(xc)+E(xc)   XCENC  =       721.29617313
  PAW double counting   =      4065.28891499    -4100.88504895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2462.35807646
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.42748353 eV

  energy without entropy =     -462.42748353  energy(sigma->0) =     -462.42748353


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  VPU time    7.69: CPU time    7.70
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1242.48: CPU time  323.35
 BZINTS: Fermi energy: -2.923408;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   74.39: CPU time   19.02
    MIXING:  VPU time    0.18: CPU time    0.18
    ------------------------------------------
      LOOP:  VPU time 1325.07: CPU time  350.54

 eigenvalue-minimisations  :  3313
 total energy-change (2. order) :-0.4171083E-02  (-0.5489100E-03)
 number of electron  210.0000003 magnetization    0.0082773
 augmentation part     8.1839200 magnetization    0.0082545

 Broyden mixing:
  rms(total) = 0.11162E-01    rms(broyden)= 0.11161E-01
  rms(prec ) = 0.20527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2701
  2.1954  2.1954  0.9863  0.9863  0.5707  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40952.63236629
  -V(xc)+E(xc)   XCENC  =       721.41273872
  PAW double counting   =      4062.65102479    -4098.21937915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2439.39371762
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.43165461 eV

  energy without entropy =     -462.43165461  energy(sigma->0) =     -462.43165461


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  VPU time    7.69: CPU time    7.68
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1149.21: CPU time  301.66
 BZINTS: Fermi energy: -2.800213;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   73.73: CPU time   19.00
    MIXING:  VPU time    0.19: CPU time    0.19
    ------------------------------------------
      LOOP:  VPU time 1231.17: CPU time  328.83

 eigenvalue-minimisations  :  3003
 total energy-change (2. order) :-0.1191759E-01  (-0.3051503E-03)
 number of electron  210.0000003 magnetization   -0.0194922
 augmentation part     8.1831235 magnetization   -0.0185170

 Broyden mixing:
  rms(total) = 0.56253E-02    rms(broyden)= 0.56248E-02
  rms(prec ) = 0.10692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4807
  3.5322  2.5839  1.1089  1.1089  0.5716  0.7297  0.7297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40971.39629384
  -V(xc)+E(xc)   XCENC  =       721.42489784
  PAW double counting   =      4059.37505484    -4094.97480857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2420.62246741
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.44357220 eV

  energy without entropy =     -462.44357220  energy(sigma->0) =     -462.44357220


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  VPU time    7.69: CPU time    7.68
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1087.39: CPU time  283.63
 BZINTS: Fermi energy: -2.757997;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   74.00: CPU time   19.00
    MIXING:  VPU time    0.20: CPU time    0.20
    ------------------------------------------
      LOOP:  VPU time 1169.63: CPU time  310.81

 eigenvalue-minimisations  :  2731
 total energy-change (2. order) :-0.1605054E-02  (-0.1286826E-03)
 number of electron  210.0000003 magnetization   -0.0224871
 augmentation part     8.1820006 magnetization   -0.0219748

 Broyden mixing:
  rms(total) = 0.41095E-02    rms(broyden)= 0.41094E-02
  rms(prec ) = 0.61349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6552
  5.3450  2.4931  1.2706  1.2706  0.5720  0.6496  0.8205  0.8205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40983.10222721
  -V(xc)+E(xc)   XCENC  =       721.44277876
  PAW double counting   =      4058.42949747    -4094.05145380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2408.91381741
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.44517725 eV

  energy without entropy =     -462.44517725  energy(sigma->0) =     -462.44517725


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  VPU time    7.65: CPU time    7.65
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1078.88: CPU time  280.07
 BZINTS: Fermi energy: -2.735900;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   73.86: CPU time   19.00
    MIXING:  VPU time    0.22: CPU time    0.22
    ------------------------------------------
      LOOP:  VPU time 1160.93: CPU time  307.23

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.4343387E-02  (-0.3124375E-04)
 number of electron  210.0000003 magnetization   -0.0179622
 augmentation part     8.1815245 magnetization   -0.0175531

 Broyden mixing:
  rms(total) = 0.25151E-02    rms(broyden)= 0.25150E-02
  rms(prec ) = 0.39348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7384
  6.2274  2.5774  1.7308  1.1503  1.1503  0.8858  0.5716  0.6356  0.7167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40986.52806693
  -V(xc)+E(xc)   XCENC  =       721.44757381
  PAW double counting   =      4058.97017686    -4094.59928950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2405.48995983
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.44952064 eV

  energy without entropy =     -462.44952064  energy(sigma->0) =     -462.44952064


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  VPU time    7.63: CPU time    7.63
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1062.59: CPU time  276.03
 BZINTS: Fermi energy: -2.737584;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   73.81: CPU time   18.99
    MIXING:  VPU time    0.23: CPU time    0.23
    ------------------------------------------
      LOOP:  VPU time 1144.58: CPU time  303.18

 eigenvalue-minimisations  :  2635
 total energy-change (2. order) :-0.3668931E-02  (-0.2862104E-04)
 number of electron  210.0000003 magnetization   -0.0130497
 augmentation part     8.1817428 magnetization   -0.0129400

 Broyden mixing:
  rms(total) = 0.13916E-02    rms(broyden)= 0.13916E-02
  rms(prec ) = 0.22968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8457
  7.2890  2.9141  2.1212  1.2520  1.2520  0.8783  0.8783  0.5713  0.6285  0.6721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.10258416
  -V(xc)+E(xc)   XCENC  =       721.44213589
  PAW double counting   =      4059.62063795    -4095.25555855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.90786564
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45318957 eV

  energy without entropy =     -462.45318957  energy(sigma->0) =     -462.45318957


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  VPU time    7.63: CPU time    7.63
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1069.13: CPU time  277.52
 BZINTS: Fermi energy: -2.738671;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.35: CPU time   19.35
    MIXING:  VPU time    0.24: CPU time    0.24
    ------------------------------------------
      LOOP:  VPU time 1152.70: CPU time  305.03

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1471183E-02  (-0.1039546E-04)
 number of electron  210.0000003 magnetization   -0.0079428
 augmentation part     8.1817704 magnetization   -0.0076429

 Broyden mixing:
  rms(total) = 0.93705E-03    rms(broyden)= 0.93703E-03
  rms(prec ) = 0.15281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8586
  7.7932  3.2105  2.1620  1.5274  1.1101  1.0268  0.9598  0.7995  0.5714  0.6602
  0.6232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.36908010
  -V(xc)+E(xc)   XCENC  =       721.43155478
  PAW double counting   =      4059.71367989    -4095.35041999
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.63044028
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45466075 eV

  energy without entropy =     -462.45466075  energy(sigma->0) =     -462.45466075


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  VPU time    7.62: CPU time    7.62
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1035.30: CPU time  268.45
 BZINTS: Fermi energy: -2.734142;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.37: CPU time   19.35
    MIXING:  VPU time    0.26: CPU time    0.26
    ------------------------------------------
      LOOP:  VPU time 1118.87: CPU time  295.97

 eigenvalue-minimisations  :  2514
 total energy-change (2. order) :-0.1180951E-02  (-0.9821013E-05)
 number of electron  210.0000003 magnetization   -0.0040415
 augmentation part     8.1818664 magnetization   -0.0038497

 Broyden mixing:
  rms(total) = 0.64311E-03    rms(broyden)= 0.64310E-03
  rms(prec ) = 0.99047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9248
  8.0389  3.9617  2.1301  2.1301  1.2445  1.2445  0.8956  0.8956  0.7288  0.5716
  0.6504  0.6059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.42927992
  -V(xc)+E(xc)   XCENC  =       721.42325280
  PAW double counting   =      4059.67640630    -4095.31063228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.56563354
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45584170 eV

  energy without entropy =     -462.45584170  energy(sigma->0) =     -462.45584170


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  VPU time    7.60: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time  983.62: CPU time  255.51
 BZINTS: Fermi energy: -2.740657;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.04: CPU time   19.34
    MIXING:  VPU time    0.28: CPU time    0.28
    ------------------------------------------
      LOOP:  VPU time 1066.85: CPU time  283.02

 eigenvalue-minimisations  :  2334
 total energy-change (2. order) :-0.7609914E-03  (-0.5662083E-05)
 number of electron  210.0000003 magnetization   -0.0021029
 augmentation part     8.1817636 magnetization   -0.0019654

 Broyden mixing:
  rms(total) = 0.34627E-03    rms(broyden)= 0.34625E-03
  rms(prec ) = 0.59864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9572
  8.2055  4.8501  2.2673  2.2673  1.3220  1.3220  0.9544  0.9544  0.7433  0.7433
  0.5713  0.6212  0.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.49105244
  -V(xc)+E(xc)   XCENC  =       721.41925228
  PAW double counting   =      4059.64730779    -4095.27916853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.50298675
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45660269 eV

  energy without entropy =     -462.45660269  energy(sigma->0) =     -462.45660269


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  VPU time    7.58: CPU time    7.58
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time  983.36: CPU time  255.52
 BZINTS: Fermi energy: -2.743877;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.59: CPU time   19.38
    MIXING:  VPU time    0.29: CPU time    0.29
    ------------------------------------------
      LOOP:  VPU time 1067.13: CPU time  283.07

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2695084E-03  (-0.1857405E-05)
 number of electron  210.0000003 magnetization   -0.0003783
 augmentation part     8.1818205 magnetization   -0.0003331

 Broyden mixing:
  rms(total) = 0.24714E-03    rms(broyden)= 0.24713E-03
  rms(prec ) = 0.42865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9636
  8.3519  5.3367  2.3506  2.3506  1.5331  1.1943  1.1943  0.9666  0.9566  0.7621
  0.6916  0.5714  0.6223  0.6084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.53293159
  -V(xc)+E(xc)   XCENC  =       721.41889755
  PAW double counting   =      4059.63922372    -4095.27046425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.46164257
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45687220 eV

  energy without entropy =     -462.45687220  energy(sigma->0) =     -462.45687220


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  VPU time    7.59: CPU time    7.59
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time  971.52: CPU time  253.41
 BZINTS: Fermi energy: -2.748218;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   74.97: CPU time   19.33
    MIXING:  VPU time    0.31: CPU time    0.31
    ------------------------------------------
      LOOP:  VPU time 1054.75: CPU time  280.93

 eigenvalue-minimisations  :  2299
 total energy-change (2. order) :-0.1882887E-03  (-0.1563380E-05)
 number of electron  210.0000003 magnetization    0.0003669
 augmentation part     8.1818196 magnetization    0.0004058

 Broyden mixing:
  rms(total) = 0.15561E-03    rms(broyden)= 0.15561E-03
  rms(prec ) = 0.26289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0145
  8.5955  5.9294  2.6578  2.6578  1.5875  1.5875  1.1248  1.1248  0.8787  0.8787
  0.7124  0.6966  0.5713  0.6250  0.5890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.55451270
  -V(xc)+E(xc)   XCENC  =       721.41850975
  PAW double counting   =      4059.60769902    -4095.23962009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.43918142
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45706049 eV

  energy without entropy =     -462.45706049  energy(sigma->0) =     -462.45706049


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  VPU time    7.60: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time  981.71: CPU time  255.02
 BZINTS: Fermi energy: -2.748427;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  989.63: CPU time  262.91

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.9080453E-04  (-0.5039931E-06)
 number of electron  210.0000003 magnetization    0.0003669
 augmentation part     8.1818196 magnetization    0.0004058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34064.55707130
  -1/2 Hartree   DENC   =    -40988.57885002
  -V(xc)+E(xc)   XCENC  =       721.41846651
  PAW double counting   =      4059.59687912    -4095.22925513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.41443671
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45715130 eV

  energy without entropy =     -462.45715130  energy(sigma->0) =     -462.45715130


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.9710       2 -58.0221       3 -58.0456       4 -58.0456       5 -58.0221
       6 -58.0095       7 -58.0221       8 -58.0812       9 -58.5724      10 -58.0812
      11 -58.0221      12 -58.0091      13 -58.0456      14 -58.5724      15 -58.5724
      16 -58.0456      17 -58.0195      18 -58.0195      19 -58.0456      20 -58.0812
      21 -58.0456      22 -58.0091      23 -58.0195      24 -58.0090      25 -58.0221
      26 -58.0221      27 -58.0455      28 -58.0811      29 -58.0455      30 -58.0194
      31 -58.0194      32 -58.0455      33 -58.5724      34 -58.5724      35 -58.0455
      36 -58.0090      37 -58.0220      38 -58.0811      39 -58.5724      40 -58.0811
      41 -58.0220      42 -58.0094      43 -58.0220      44 -58.0455      45 -58.0455
      46 -58.0220      47 -58.0220      48 -58.0220      49 -58.0089      50 -58.0195
      51 -58.0090
 
 
 
 E-fermi :  -2.7484     XC(G=0):  -2.3049     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1845      1.00000
      2     -21.4186      1.00000
      3     -21.2192      1.00000
      4     -21.2192      1.00000
      5     -21.1434      1.00000
      6     -21.1434      1.00000
      7     -21.1251      1.00000
      8     -19.4442      1.00000
      9     -19.4155      1.00000
     10     -19.4155      1.00000
     11     -19.3398      1.00000
     12     -19.3398      1.00000
     13     -19.3155      1.00000
     14     -18.5174      1.00000
     15     -18.5174      1.00000
     16     -18.4900      1.00000
     17     -18.4509      1.00000
     18     -18.4297      1.00000
     19     -18.4297      1.00000
     20     -16.3982      1.00000
     21     -16.3982      1.00000
     22     -16.3160      1.00000
     23     -16.3160      1.00000
     24     -16.2815      1.00000
     25     -16.2671      1.00000
     26     -15.3913      1.00000
     27     -15.3374      1.00000
     28     -15.3374      1.00000
     29     -15.3005      1.00000
     30     -15.3005      1.00000
     31     -15.2716      1.00000
     32     -13.9920      1.00000
     33     -13.9790      1.00000
     34     -13.9790      1.00000
     35     -13.9737      1.00000
     36     -13.9737      1.00000
     37     -13.9731      1.00000
     38     -11.6797      1.00000
     39     -11.6797      1.00000
     40     -11.6098      1.00000
     41     -11.6098      1.00000
     42     -11.5986      1.00000
     43     -11.5645      1.00000
     44     -11.5330      1.00000
     45     -11.5283      1.00000
     46     -11.4662      1.00000
     47     -11.4662      1.00000
     48     -11.4326      1.00000
     49     -11.4326      1.00000
     50     -10.4247      1.00000
     51     -10.1266      1.00000
     52     -10.1242      1.00000
     53     -10.1242      1.00000
     54     -10.1203      1.00000
     55     -10.1058      1.00000
     56     -10.1058      1.00000
     57      -9.5585      1.00000
     58      -9.2460      1.00000
     59      -9.2460      1.00000
     60      -9.0812      1.00000
     61      -9.0812      1.00000
     62      -9.0628      1.00000
     63      -8.9050      1.00000
     64      -8.9050      1.00000
     65      -8.8718      1.00000
     66      -8.8718      1.00000
     67      -8.8491      1.00000
     68      -8.7916      1.00000
     69      -8.7779      1.00000
     70      -8.7779      1.00000
     71      -8.7774      1.00000
     72      -8.7631      1.00000
     73      -8.7631      1.00000
     74      -8.7428      1.00000
     75      -7.4118      1.00000
     76      -7.4118      1.00000
     77      -7.2233      1.00000
     78      -7.2233      1.00000
     79      -7.2061      1.00000
     80      -7.1875      1.00000
     81      -7.1391      1.00000
     82      -7.1391      1.00000
     83      -7.1184      1.00000
     84      -7.0304      1.00000
     85      -7.0304      1.00000
     86      -6.9689      1.00000
     87      -6.3826      1.00000
     88      -6.3826      1.00000
     89      -6.1724      1.00000
     90      -6.1275      1.00000
     91      -6.1074      1.00000
     92      -6.1074      1.00000
     93      -5.7009      1.00000
     94      -5.7009      1.00000
     95      -4.7185      1.00000
     96      -4.7185      1.00000
     97      -4.6250      1.00000
     98      -4.6250      1.00000
     99      -4.4330      1.00000
    100      -4.1252      1.00000
    101      -4.1048      1.00000
    102      -3.8641      1.00000
    103      -3.8641      1.00000
    104      -3.1922      1.00000
    105      -3.1922      1.00000
    106      -2.5252      0.00000
    107      -1.3054      0.00000
    108      -1.3054      0.00000
    109      -1.2971      0.00000
    110      -1.2862      0.00000
    111      -1.2862      0.00000
    112      -1.2730      0.00000
    113       0.4638      0.00000
    114       0.4699      0.00000
    115       0.4999      0.00000
    116       0.4999      0.00000
    117       0.5454      0.00000
    118       0.5454      0.00000
    119       0.7920      0.00000
    120       1.3753      0.00000
    121       1.3753      0.00000
    122       1.4027      0.00000
    123       1.6150      0.00000
    124       1.9051      0.00000
    125       1.9051      0.00000
    126       1.9280      0.00000
    127       2.1059      0.00000
    128       2.1879      0.00000
    129       2.1879      0.00000
    130       2.2498      0.00000
    131       2.2498      0.00000
    132       2.2656      0.00000
    133       2.2746      0.00000
    134       2.4958      0.00000
    135       2.4958      0.00000
    136       2.5287      0.00000
    137       2.6902      0.00000
    138       2.6902      0.00000
    139       2.7250      0.00000
    140       2.7793      0.00000
    141       2.9086      0.00000
    142       2.9088      0.00000
    143       2.9119      0.00000
    144       2.9200      0.00000
    145       2.9200      0.00000
    146       3.0415      0.00000
    147       3.4434      0.00000
    148       3.6068      0.00000
    149       3.6069      0.00000
    150       3.9454      0.00000
    151       3.9454      0.00000
    152       3.9485      0.00000
    153       4.0071      0.00000
    154       4.0072      0.00000
    155       4.0332      0.00000
    156       4.0670      0.00000
    157       4.2503      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1509      1.00000
      2     -21.5933      1.00000
      3     -21.3655      1.00000
      4     -21.3344      1.00000
      5     -21.0259      1.00000
      6     -20.9543      1.00000
      7     -20.7719      1.00000
      8     -19.9218      1.00000
      9     -19.8538      1.00000
     10     -19.3477      1.00000
     11     -19.3401      1.00000
     12     -19.1490      1.00000
     13     -18.8370      1.00000
     14     -18.8008      1.00000
     15     -18.7864      1.00000
     16     -18.7600      1.00000
     17     -18.0912      1.00000
     18     -18.0903      1.00000
     19     -17.7525      1.00000
     20     -16.8372      1.00000
     21     -16.7778      1.00000
     22     -16.6758      1.00000
     23     -16.6588      1.00000
     24     -16.2168      1.00000
     25     -16.2000      1.00000
     26     -15.3585      1.00000
     27     -15.3432      1.00000
     28     -15.0164      1.00000
     29     -14.9737      1.00000
     30     -14.9355      1.00000
     31     -14.8283      1.00000
     32     -14.7982      1.00000
     33     -14.4384      1.00000
     34     -14.4343      1.00000
     35     -13.4698      1.00000
     36     -13.4638      1.00000
     37     -12.9786      1.00000
     38     -12.3694      1.00000
     39     -12.3390      1.00000
     40     -12.2064      1.00000
     41     -12.1778      1.00000
     42     -11.8536      1.00000
     43     -11.8375      1.00000
     44     -11.4787      1.00000
     45     -11.4231      1.00000
     46     -10.9836      1.00000
     47     -10.9677      1.00000
     48     -10.7751      1.00000
     49     -10.7430      1.00000
     50     -10.6656      1.00000
     51     -10.6517      1.00000
     52     -10.3815      1.00000
     53      -9.9058      1.00000
     54      -9.9047      1.00000
     55      -9.8294      1.00000
     56      -9.7025      1.00000
     57      -9.4711      1.00000
     58      -9.4329      1.00000
     59      -9.3800      1.00000
     60      -9.3698      1.00000
     61      -9.3140      1.00000
     62      -9.3007      1.00000
     63      -9.0689      1.00000
     64      -9.0373      1.00000
     65      -9.0066      1.00000
     66      -8.9806      1.00000
     67      -8.8854      1.00000
     68      -8.8459      1.00000
     69      -8.8353      1.00000
     70      -8.6642      1.00000
     71      -8.6095      1.00000
     72      -8.3586      1.00000
     73      -8.3246      1.00000
     74      -7.8585      1.00000
     75      -7.8114      1.00000
     76      -7.6834      1.00000
     77      -7.5958      1.00000
     78      -7.5178      1.00000
     79      -7.4822      1.00000
     80      -7.2218      1.00000
     81      -7.0873      1.00000
     82      -7.0624      1.00000
     83      -7.0493      1.00000
     84      -6.9374      1.00000
     85      -6.7547      1.00000
     86      -6.6283      1.00000
     87      -6.5704      1.00000
     88      -6.4656      1.00000
     89      -6.3996      1.00000
     90      -5.8854      1.00000
     91      -5.8643      1.00000
     92      -5.8433      1.00000
     93      -5.7825      1.00000
     94      -5.5826      1.00000
     95      -4.9326      1.00000
     96      -4.9318      1.00000
     97      -4.5749      1.00000
     98      -4.5399      1.00000
     99      -4.4231      1.00000
    100      -4.3950      1.00000
    101      -4.2253      1.00000
    102      -3.9492      1.00000
    103      -3.6966      1.00000
    104      -3.2848      1.00000
    105      -3.1405      1.00000
    106      -2.5060      0.00000
    107      -1.4810      0.00000
    108      -1.4489      0.00000
    109      -1.0535      0.00000
    110      -1.0471      0.00000
    111      -1.0101      0.00000
    112      -1.0020      0.00000
    113      -0.3331      0.00000
    114       0.0312      0.00000
    115       0.0650      0.00000
    116       0.8027      0.00000
    117       0.9508      0.00000
    118       0.9918      0.00000
    119       1.2462      0.00000
    120       1.2584      0.00000
    121       1.3360      0.00000
    122       1.4485      0.00000
    123       1.4563      0.00000
    124       1.5458      0.00000
    125       1.6597      0.00000
    126       1.7398      0.00000
    127       2.0066      0.00000
    128       2.0289      0.00000
    129       2.1183      0.00000
    130       2.1226      0.00000
    131       2.3553      0.00000
    132       2.3857      0.00000
    133       2.3897      0.00000
    134       2.4095      0.00000
    135       2.5705      0.00000
    136       2.7031      0.00000
    137       2.7056      0.00000
    138       2.8094      0.00000
    139       2.8922      0.00000
    140       2.9141      0.00000
    141       3.0061      0.00000
    142       3.0928      0.00000
    143       3.1360      0.00000
    144       3.1860      0.00000
    145       3.2220      0.00000
    146       3.2383      0.00000
    147       3.4659      0.00000
    148       3.4712      0.00000
    149       3.4892      0.00000
    150       3.6477      0.00000
    151       3.7136      0.00000
    152       3.7812      0.00000
    153       3.9641      0.00000
    154       4.0016      0.00000
    155       4.0973      0.00000
    156       4.1094      0.00000
    157       4.2166      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0624      1.00000
      2     -21.8072      1.00000
      3     -21.4523      1.00000
      4     -21.4075      1.00000
      5     -20.7328      1.00000
      6     -20.6602      1.00000
      7     -20.3592      1.00000
      8     -20.3039      1.00000
      9     -20.2912      1.00000
     10     -19.7611      1.00000
     11     -19.2534      1.00000
     12     -19.2376      1.00000
     13     -19.0303      1.00000
     14     -19.0266      1.00000
     15     -18.2081      1.00000
     16     -18.1374      1.00000
     17     -17.6547      1.00000
     18     -17.6503      1.00000
     19     -17.5247      1.00000
     20     -17.4565      1.00000
     21     -17.1696      1.00000
     22     -17.1597      1.00000
     23     -17.0738      1.00000
     24     -16.2138      1.00000
     25     -16.1972      1.00000
     26     -15.7066      1.00000
     27     -15.1595      1.00000
     28     -15.1468      1.00000
     29     -14.8366      1.00000
     30     -14.8296      1.00000
     31     -14.6120      1.00000
     32     -14.5758      1.00000
     33     -14.0409      1.00000
     34     -13.9899      1.00000
     35     -13.1907      1.00000
     36     -13.1451      1.00000
     37     -12.9269      1.00000
     38     -12.9135      1.00000
     39     -12.7327      1.00000
     40     -12.7064      1.00000
     41     -12.3548      1.00000
     42     -12.3461      1.00000
     43     -11.9420      1.00000
     44     -11.3433      1.00000
     45     -11.2837      1.00000
     46     -11.0481      1.00000
     47     -11.0276      1.00000
     48     -10.8826      1.00000
     49     -10.4256      1.00000
     50     -10.3936      1.00000
     51     -10.3149      1.00000
     52     -10.0904      1.00000
     53     -10.0636      1.00000
     54      -9.8990      1.00000
     55      -9.8833      1.00000
     56      -9.8431      1.00000
     57      -9.5344      1.00000
     58      -9.5318      1.00000
     59      -9.4905      1.00000
     60      -9.4231      1.00000
     61      -9.4182      1.00000
     62      -9.4016      1.00000
     63      -9.1018      1.00000
     64      -9.0861      1.00000
     65      -9.0514      1.00000
     66      -8.7603      1.00000
     67      -8.6927      1.00000
     68      -8.6565      1.00000
     69      -8.5590      1.00000
     70      -8.3265      1.00000
     71      -8.3063      1.00000
     72      -8.1407      1.00000
     73      -8.1358      1.00000
     74      -8.0911      1.00000
     75      -8.0678      1.00000
     76      -7.9867      1.00000
     77      -7.9694      1.00000
     78      -7.9623      1.00000
     79      -7.5481      1.00000
     80      -7.2244      1.00000
     81      -7.1635      1.00000
     82      -7.0522      1.00000
     83      -6.9594      1.00000
     84      -6.9545      1.00000
     85      -6.7340      1.00000
     86      -6.7141      1.00000
     87      -6.3586      1.00000
     88      -6.3016      1.00000
     89      -6.1343      1.00000
     90      -6.0088      1.00000
     91      -5.8213      1.00000
     92      -5.5413      1.00000
     93      -5.4876      1.00000
     94      -5.3170      1.00000
     95      -5.2441      1.00000
     96      -5.0578      1.00000
     97      -4.9547      1.00000
     98      -4.9229      1.00000
     99      -4.4852      1.00000
    100      -4.3852      1.00000
    101      -4.2235      1.00000
    102      -4.0519      1.00000
    103      -3.5392      1.00000
    104      -3.4019      1.00000
    105      -3.0726      1.00000
    106      -2.4904      0.00000
    107      -1.5789      0.00000
    108      -1.5338      0.00000
    109      -0.8529      0.00000
    110      -0.7501      0.00000
    111      -0.7315      0.00000
    112      -0.3907      0.00000
    113      -0.3584      0.00000
    114      -0.3504      0.00000
    115      -0.3307      0.00000
    116       0.4476      0.00000
    117       0.4856      0.00000
    118       0.8371      0.00000
    119       1.1696      0.00000
    120       1.2825      0.00000
    121       1.4035      0.00000
    122       1.4511      0.00000
    123       1.5305      0.00000
    124       1.7260      0.00000
    125       1.7953      0.00000
    126       1.8286      0.00000
    127       1.8489      0.00000
    128       1.9593      0.00000
    129       2.0745      0.00000
    130       2.1566      0.00000
    131       2.2641      0.00000
    132       2.4419      0.00000
    133       2.4952      0.00000
    134       2.5870      0.00000
    135       2.6083      0.00000
    136       2.6459      0.00000
    137       2.7987      0.00000
    138       2.9448      0.00000
    139       2.9612      0.00000
    140       3.0709      0.00000
    141       3.1276      0.00000
    142       3.2827      0.00000
    143       3.3009      0.00000
    144       3.4361      0.00000
    145       3.5060      0.00000
    146       3.5496      0.00000
    147       3.6029      0.00000
    148       3.6151      0.00000
    149       3.6572      0.00000
    150       3.6603      0.00000
    151       3.7858      0.00000
    152       3.8015      0.00000
    153       3.8696      0.00000
    154       3.9044      0.00000
    155       3.9166      0.00000
    156       3.9633      0.00000
    157       3.9891      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0880      1.00000
      2     -21.7205      1.00000
      3     -21.6005      1.00000
      4     -21.1257      1.00000
      5     -21.0763      1.00000
      6     -20.5913      1.00000
      7     -20.4805      1.00000
      8     -20.3640      1.00000
      9     -19.8153      1.00000
     10     -19.8150      1.00000
     11     -19.4514      1.00000
     12     -19.4134      1.00000
     13     -18.7411      1.00000
     14     -18.7376      1.00000
     15     -18.3847      1.00000
     16     -18.3429      1.00000
     17     -18.2013      1.00000
     18     -17.4405      1.00000
     19     -17.3654      1.00000
     20     -17.3567      1.00000
     21     -17.2892      1.00000
     22     -16.8940      1.00000
     23     -16.8322      1.00000
     24     -16.6918      1.00000
     25     -15.7499      1.00000
     26     -15.6649      1.00000
     27     -15.3306      1.00000
     28     -15.3209      1.00000
     29     -15.0273      1.00000
     30     -14.6191      1.00000
     31     -14.5690      1.00000
     32     -14.3330      1.00000
     33     -14.2608      1.00000
     34     -13.9052      1.00000
     35     -13.9003      1.00000
     36     -12.8993      1.00000
     37     -12.8774      1.00000
     38     -12.7506      1.00000
     39     -12.7468      1.00000
     40     -12.4568      1.00000
     41     -12.4441      1.00000
     42     -12.0960      1.00000
     43     -12.0472      1.00000
     44     -11.3729      1.00000
     45     -11.3719      1.00000
     46     -11.3093      1.00000
     47     -10.7028      1.00000
     48     -10.6686      1.00000
     49     -10.3914      1.00000
     50     -10.3459      1.00000
     51     -10.3262      1.00000
     52     -10.2479      1.00000
     53     -10.2322      1.00000
     54     -10.1810      1.00000
     55     -10.1111      1.00000
     56      -9.8260      1.00000
     57      -9.6341      1.00000
     58      -9.3874      1.00000
     59      -9.2771      1.00000
     60      -9.1809      1.00000
     61      -9.1601      1.00000
     62      -9.1435      1.00000
     63      -9.1073      1.00000
     64      -9.0974      1.00000
     65      -9.0397      1.00000
     66      -8.9237      1.00000
     67      -8.8756      1.00000
     68      -8.8670      1.00000
     69      -8.5987      1.00000
     70      -8.5856      1.00000
     71      -8.5174      1.00000
     72      -8.3231      1.00000
     73      -8.2620      1.00000
     74      -7.9372      1.00000
     75      -7.9150      1.00000
     76      -7.6969      1.00000
     77      -7.6333      1.00000
     78      -7.6031      1.00000
     79      -7.5604      1.00000
     80      -7.4391      1.00000
     81      -7.4262      1.00000
     82      -7.2319      1.00000
     83      -7.1448      1.00000
     84      -6.6729      1.00000
     85      -6.6477      1.00000
     86      -6.5414      1.00000
     87      -6.5177      1.00000
     88      -6.1501      1.00000
     89      -6.1163      1.00000
     90      -5.9980      1.00000
     91      -5.9477      1.00000
     92      -5.9367      1.00000
     93      -5.4829      1.00000
     94      -5.3010      1.00000
     95      -5.1761      1.00000
     96      -5.0385      1.00000
     97      -4.9023      1.00000
     98      -4.5817      1.00000
     99      -4.5613      1.00000
    100      -4.3953      1.00000
    101      -4.2482      1.00000
    102      -4.1219      1.00000
    103      -3.5590      1.00000
    104      -3.3895      1.00000
    105      -2.9760      1.00000
    106      -2.4972      0.00000
    107      -1.8939      0.00000
    108      -1.0199      0.00000
    109      -0.9578      0.00000
    110      -0.9371      0.00000
    111      -0.6576      0.00000
    112      -0.6525      0.00000
    113      -0.5535      0.00000
    114      -0.5177      0.00000
    115       0.4402      0.00000
    116       0.4606      0.00000
    117       0.5498      0.00000
    118       0.8285      0.00000
    119       1.1244      0.00000
    120       1.1525      0.00000
    121       1.1907      0.00000
    122       1.3183      0.00000
    123       1.6257      0.00000
    124       1.7094      0.00000
    125       1.7700      0.00000
    126       1.8404      0.00000
    127       1.9906      0.00000
    128       2.0652      0.00000
    129       2.0780      0.00000
    130       2.2365      0.00000
    131       2.2878      0.00000
    132       2.3055      0.00000
    133       2.5219      0.00000
    134       2.6281      0.00000
    135       2.7389      0.00000
    136       2.7911      0.00000
    137       2.8329      0.00000
    138       2.8414      0.00000
    139       2.8892      0.00000
    140       3.0207      0.00000
    141       3.0611      0.00000
    142       3.1408      0.00000
    143       3.2300      0.00000
    144       3.2763      0.00000
    145       3.3883      0.00000
    146       3.4200      0.00000
    147       3.5073      0.00000
    148       3.5642      0.00000
    149       3.5938      0.00000
    150       3.7349      0.00000
    151       3.7941      0.00000
    152       3.8331      0.00000
    153       3.8611      0.00000
    154       4.0186      0.00000
    155       4.0376      0.00000
    156       4.0951      0.00000
    157       4.1067      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0170      1.00000
      2     -21.8248      1.00000
      3     -21.6754      1.00000
      4     -21.1397      1.00000
      5     -20.7913      1.00000
      6     -20.7446      1.00000
      7     -20.2472      1.00000
      8     -20.1998      1.00000
      9     -20.0107      1.00000
     10     -20.0051      1.00000
     11     -19.7167      1.00000
     12     -19.6006      1.00000
     13     -18.6469      1.00000
     14     -18.5257      1.00000
     15     -18.1089      1.00000
     16     -18.0551      1.00000
     17     -17.8753      1.00000
     18     -17.8668      1.00000
     19     -17.5739      1.00000
     20     -17.5270      1.00000
     21     -17.0013      1.00000
     22     -16.9763      1.00000
     23     -16.8956      1.00000
     24     -16.8659      1.00000
     25     -15.8500      1.00000
     26     -15.6337      1.00000
     27     -15.5955      1.00000
     28     -15.5817      1.00000
     29     -14.9797      1.00000
     30     -14.3055      1.00000
     31     -14.2608      1.00000
     32     -14.0251      1.00000
     33     -13.7130      1.00000
     34     -13.6985      1.00000
     35     -13.5738      1.00000
     36     -13.5370      1.00000
     37     -13.3615      1.00000
     38     -13.3126      1.00000
     39     -13.0990      1.00000
     40     -12.3825      1.00000
     41     -11.9293      1.00000
     42     -11.8694      1.00000
     43     -11.8377      1.00000
     44     -11.7411      1.00000
     45     -11.4116      1.00000
     46     -11.4031      1.00000
     47     -10.8839      1.00000
     48     -10.8639      1.00000
     49     -10.5671      1.00000
     50     -10.4504      1.00000
     51     -10.2828      1.00000
     52      -9.9935      1.00000
     53      -9.9653      1.00000
     54      -9.8922      1.00000
     55      -9.7712      1.00000
     56      -9.7300      1.00000
     57      -9.7226      1.00000
     58      -9.5428      1.00000
     59      -9.5269      1.00000
     60      -9.5086      1.00000
     61      -9.4901      1.00000
     62      -9.1915      1.00000
     63      -9.1288      1.00000
     64      -8.8186      1.00000
     65      -8.7965      1.00000
     66      -8.7396      1.00000
     67      -8.7340      1.00000
     68      -8.6625      1.00000
     69      -8.4481      1.00000
     70      -8.4373      1.00000
     71      -8.3206      1.00000
     72      -8.2927      1.00000
     73      -8.2052      1.00000
     74      -8.1954      1.00000
     75      -8.1237      1.00000
     76      -8.0667      1.00000
     77      -7.8154      1.00000
     78      -7.7903      1.00000
     79      -7.6787      1.00000
     80      -7.5585      1.00000
     81      -7.3235      1.00000
     82      -7.2780      1.00000
     83      -6.7817      1.00000
     84      -6.6486      1.00000
     85      -6.6301      1.00000
     86      -6.5025      1.00000
     87      -6.3109      1.00000
     88      -6.2267      1.00000
     89      -6.2063      1.00000
     90      -6.0521      1.00000
     91      -5.7666      1.00000
     92      -5.5823      1.00000
     93      -5.5127      1.00000
     94      -5.4305      1.00000
     95      -5.2676      1.00000
     96      -4.9674      1.00000
     97      -4.9659      1.00000
     98      -4.9246      1.00000
     99      -4.5980      1.00000
    100      -4.3976      1.00000
    101      -4.2235      1.00000
    102      -4.2074      1.00000
    103      -3.4906      1.00000
    104      -3.4459      1.00000
    105      -2.7869      1.00000
    106      -2.4942      0.00000
    107      -2.1449      0.00000
    108      -0.9340      0.00000
    109      -0.9223      0.00000
    110      -0.8894      0.00000
    111      -0.8847      0.00000
    112      -0.2293      0.00000
    113      -0.2280      0.00000
    114      -0.0578      0.00000
    115      -0.0469      0.00000
    116       0.2413      0.00000
    117       0.2658      0.00000
    118       0.7732      0.00000
    119       0.8852      0.00000
    120       0.9135      0.00000
    121       1.0431      0.00000
    122       1.3308      0.00000
    123       1.6697      0.00000
    124       1.7134      0.00000
    125       1.8158      0.00000
    126       1.9685      0.00000
    127       1.9709      0.00000
    128       2.1252      0.00000
    129       2.1299      0.00000
    130       2.2661      0.00000
    131       2.4322      0.00000
    132       2.4802      0.00000
    133       2.5491      0.00000
    134       2.7643      0.00000
    135       2.8504      0.00000
    136       2.9767      0.00000
    137       3.0242      0.00000
    138       3.0399      0.00000
    139       3.0583      0.00000
    140       3.0781      0.00000
    141       3.0972      0.00000
    142       3.1671      0.00000
    143       3.2341      0.00000
    144       3.2990      0.00000
    145       3.3961      0.00000
    146       3.4379      0.00000
    147       3.4501      0.00000
    148       3.5121      0.00000
    149       3.5287      0.00000
    150       3.5561      0.00000
    151       3.5703      0.00000
    152       3.6225      0.00000
    153       3.6655      0.00000
    154       3.8763      0.00000
    155       3.9725      0.00000
    156       4.0089      0.00000
    157       4.0234      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1845      1.00000
      2     -21.4186      1.00000
      3     -21.2192      1.00000
      4     -21.2192      1.00000
      5     -21.1434      1.00000
      6     -21.1433      1.00000
      7     -21.1251      1.00000
      8     -19.4442      1.00000
      9     -19.4155      1.00000
     10     -19.4155      1.00000
     11     -19.3398      1.00000
     12     -19.3398      1.00000
     13     -19.3155      1.00000
     14     -18.5174      1.00000
     15     -18.5174      1.00000
     16     -18.4900      1.00000
     17     -18.4509      1.00000
     18     -18.4297      1.00000
     19     -18.4297      1.00000
     20     -16.3982      1.00000
     21     -16.3982      1.00000
     22     -16.3160      1.00000
     23     -16.3160      1.00000
     24     -16.2815      1.00000
     25     -16.2671      1.00000
     26     -15.3913      1.00000
     27     -15.3374      1.00000
     28     -15.3374      1.00000
     29     -15.3005      1.00000
     30     -15.3005      1.00000
     31     -15.2716      1.00000
     32     -13.9920      1.00000
     33     -13.9790      1.00000
     34     -13.9790      1.00000
     35     -13.9737      1.00000
     36     -13.9737      1.00000
     37     -13.9730      1.00000
     38     -11.6797      1.00000
     39     -11.6797      1.00000
     40     -11.6098      1.00000
     41     -11.6098      1.00000
     42     -11.5986      1.00000
     43     -11.5645      1.00000
     44     -11.5330      1.00000
     45     -11.5283      1.00000
     46     -11.4662      1.00000
     47     -11.4662      1.00000
     48     -11.4326      1.00000
     49     -11.4326      1.00000
     50     -10.4247      1.00000
     51     -10.1266      1.00000
     52     -10.1242      1.00000
     53     -10.1242      1.00000
     54     -10.1203      1.00000
     55     -10.1058      1.00000
     56     -10.1058      1.00000
     57      -9.5585      1.00000
     58      -9.2460      1.00000
     59      -9.2460      1.00000
     60      -9.0812      1.00000
     61      -9.0812      1.00000
     62      -9.0628      1.00000
     63      -8.9050      1.00000
     64      -8.9050      1.00000
     65      -8.8718      1.00000
     66      -8.8718      1.00000
     67      -8.8491      1.00000
     68      -8.7916      1.00000
     69      -8.7779      1.00000
     70      -8.7779      1.00000
     71      -8.7774      1.00000
     72      -8.7631      1.00000
     73      -8.7631      1.00000
     74      -8.7428      1.00000
     75      -7.4118      1.00000
     76      -7.4118      1.00000
     77      -7.2233      1.00000
     78      -7.2233      1.00000
     79      -7.2061      1.00000
     80      -7.1875      1.00000
     81      -7.1391      1.00000
     82      -7.1391      1.00000
     83      -7.1184      1.00000
     84      -7.0304      1.00000
     85      -7.0304      1.00000
     86      -6.9689      1.00000
     87      -6.3825      1.00000
     88      -6.3825      1.00000
     89      -6.1724      1.00000
     90      -6.1275      1.00000
     91      -6.1074      1.00000
     92      -6.1074      1.00000
     93      -5.7009      1.00000
     94      -5.7009      1.00000
     95      -4.7185      1.00000
     96      -4.7185      1.00000
     97      -4.6250      1.00000
     98      -4.6250      1.00000
     99      -4.4330      1.00000
    100      -4.1252      1.00000
    101      -4.1048      1.00000
    102      -3.8641      1.00000
    103      -3.8641      1.00000
    104      -3.1921      1.00000
    105      -3.1921      1.00000
    106      -2.5251      0.00000
    107      -1.3054      0.00000
    108      -1.3054      0.00000
    109      -1.2971      0.00000
    110      -1.2862      0.00000
    111      -1.2862      0.00000
    112      -1.2730      0.00000
    113       0.4638      0.00000
    114       0.4700      0.00000
    115       0.4999      0.00000
    116       0.4999      0.00000
    117       0.5454      0.00000
    118       0.5454      0.00000
    119       0.7938      0.00000
    120       1.3763      0.00000
    121       1.3763      0.00000
    122       1.4044      0.00000
    123       1.6053      0.00000
    124       1.9070      0.00000
    125       1.9070      0.00000
    126       1.9305      0.00000
    127       2.1059      0.00000
    128       2.1879      0.00000
    129       2.1879      0.00000
    130       2.2499      0.00000
    131       2.2499      0.00000
    132       2.2656      0.00000
    133       2.2762      0.00000
    134       2.4971      0.00000
    135       2.4971      0.00000
    136       2.5332      0.00000
    137       2.6944      0.00000
    138       2.6944      0.00000
    139       2.7307      0.00000
    140       2.7624      0.00000
    141       2.8909      0.00000
    142       2.8911      0.00000
    143       2.9206      0.00000
    144       2.9208      0.00000
    145       2.9214      0.00000
    146       3.0140      0.00000
    147       3.4399      0.00000
    148       3.6032      0.00000
    149       3.6032      0.00000
    150       3.9481      0.00000
    151       3.9481      0.00000
    152       3.9564      0.00000
    153       4.0029      0.00000
    154       4.0029      0.00000
    155       4.0221      0.00000
    156       4.0652      0.00000
    157       4.2466      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1509      1.00000
      2     -21.5933      1.00000
      3     -21.3655      1.00000
      4     -21.3344      1.00000
      5     -21.0258      1.00000
      6     -20.9543      1.00000
      7     -20.7719      1.00000
      8     -19.9218      1.00000
      9     -19.8538      1.00000
     10     -19.3477      1.00000
     11     -19.3401      1.00000
     12     -19.1490      1.00000
     13     -18.8370      1.00000
     14     -18.8008      1.00000
     15     -18.7864      1.00000
     16     -18.7600      1.00000
     17     -18.0912      1.00000
     18     -18.0903      1.00000
     19     -17.7525      1.00000
     20     -16.8372      1.00000
     21     -16.7778      1.00000
     22     -16.6758      1.00000
     23     -16.6588      1.00000
     24     -16.2168      1.00000
     25     -16.2000      1.00000
     26     -15.3585      1.00000
     27     -15.3432      1.00000
     28     -15.0164      1.00000
     29     -14.9737      1.00000
     30     -14.9355      1.00000
     31     -14.8283      1.00000
     32     -14.7982      1.00000
     33     -14.4384      1.00000
     34     -14.4343      1.00000
     35     -13.4698      1.00000
     36     -13.4638      1.00000
     37     -12.9786      1.00000
     38     -12.3694      1.00000
     39     -12.3390      1.00000
     40     -12.2064      1.00000
     41     -12.1778      1.00000
     42     -11.8536      1.00000
     43     -11.8375      1.00000
     44     -11.4787      1.00000
     45     -11.4231      1.00000
     46     -10.9836      1.00000
     47     -10.9677      1.00000
     48     -10.7751      1.00000
     49     -10.7430      1.00000
     50     -10.6656      1.00000
     51     -10.6517      1.00000
     52     -10.3815      1.00000
     53      -9.9058      1.00000
     54      -9.9046      1.00000
     55      -9.8294      1.00000
     56      -9.7025      1.00000
     57      -9.4711      1.00000
     58      -9.4329      1.00000
     59      -9.3800      1.00000
     60      -9.3698      1.00000
     61      -9.3140      1.00000
     62      -9.3006      1.00000
     63      -9.0689      1.00000
     64      -9.0373      1.00000
     65      -9.0066      1.00000
     66      -8.9806      1.00000
     67      -8.8854      1.00000
     68      -8.8459      1.00000
     69      -8.8353      1.00000
     70      -8.6642      1.00000
     71      -8.6095      1.00000
     72      -8.3586      1.00000
     73      -8.3246      1.00000
     74      -7.8585      1.00000
     75      -7.8114      1.00000
     76      -7.6834      1.00000
     77      -7.5957      1.00000
     78      -7.5178      1.00000
     79      -7.4822      1.00000
     80      -7.2217      1.00000
     81      -7.0873      1.00000
     82      -7.0623      1.00000
     83      -7.0493      1.00000
     84      -6.9374      1.00000
     85      -6.7546      1.00000
     86      -6.6283      1.00000
     87      -6.5704      1.00000
     88      -6.4656      1.00000
     89      -6.3996      1.00000
     90      -5.8854      1.00000
     91      -5.8643      1.00000
     92      -5.8433      1.00000
     93      -5.7825      1.00000
     94      -5.5826      1.00000
     95      -4.9326      1.00000
     96      -4.9317      1.00000
     97      -4.5749      1.00000
     98      -4.5399      1.00000
     99      -4.4231      1.00000
    100      -4.3949      1.00000
    101      -4.2252      1.00000
    102      -3.9491      1.00000
    103      -3.6965      1.00000
    104      -3.2848      1.00000
    105      -3.1405      1.00000
    106      -2.5059      0.00000
    107      -1.4810      0.00000
    108      -1.4489      0.00000
    109      -1.0535      0.00000
    110      -1.0470      0.00000
    111      -1.0101      0.00000
    112      -1.0020      0.00000
    113      -0.3331      0.00000
    114       0.0312      0.00000
    115       0.0650      0.00000
    116       0.8045      0.00000
    117       0.9508      0.00000
    118       0.9919      0.00000
    119       1.2469      0.00000
    120       1.2590      0.00000
    121       1.3364      0.00000
    122       1.4490      0.00000
    123       1.4572      0.00000
    124       1.5465      0.00000
    125       1.6517      0.00000
    126       1.7406      0.00000
    127       2.0079      0.00000
    128       2.0309      0.00000
    129       2.1184      0.00000
    130       2.1229      0.00000
    131       2.3576      0.00000
    132       2.3868      0.00000
    133       2.3916      0.00000
    134       2.4063      0.00000
    135       2.5729      0.00000
    136       2.6914      0.00000
    137       2.6962      0.00000
    138       2.8078      0.00000
    139       2.8959      0.00000
    140       2.9089      0.00000
    141       3.0057      0.00000
    142       3.0929      0.00000
    143       3.1345      0.00000
    144       3.1888      0.00000
    145       3.2151      0.00000
    146       3.2254      0.00000
    147       3.4634      0.00000
    148       3.4668      0.00000
    149       3.4855      0.00000
    150       3.6468      0.00000
    151       3.7120      0.00000
    152       3.7765      0.00000
    153       3.9625      0.00000
    154       4.0020      0.00000
    155       4.0984      0.00000
    156       4.1089      0.00000
    157       4.2573      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0623      1.00000
      2     -21.8072      1.00000
      3     -21.4523      1.00000
      4     -21.4075      1.00000
      5     -20.7328      1.00000
      6     -20.6602      1.00000
      7     -20.3592      1.00000
      8     -20.3039      1.00000
      9     -20.2912      1.00000
     10     -19.7611      1.00000
     11     -19.2534      1.00000
     12     -19.2376      1.00000
     13     -19.0303      1.00000
     14     -19.0266      1.00000
     15     -18.2080      1.00000
     16     -18.1374      1.00000
     17     -17.6547      1.00000
     18     -17.6503      1.00000
     19     -17.5247      1.00000
     20     -17.4565      1.00000
     21     -17.1696      1.00000
     22     -17.1597      1.00000
     23     -17.0738      1.00000
     24     -16.2138      1.00000
     25     -16.1971      1.00000
     26     -15.7066      1.00000
     27     -15.1595      1.00000
     28     -15.1468      1.00000
     29     -14.8366      1.00000
     30     -14.8295      1.00000
     31     -14.6120      1.00000
     32     -14.5758      1.00000
     33     -14.0409      1.00000
     34     -13.9899      1.00000
     35     -13.1907      1.00000
     36     -13.1451      1.00000
     37     -12.9269      1.00000
     38     -12.9134      1.00000
     39     -12.7327      1.00000
     40     -12.7064      1.00000
     41     -12.3548      1.00000
     42     -12.3461      1.00000
     43     -11.9420      1.00000
     44     -11.3433      1.00000
     45     -11.2837      1.00000
     46     -11.0480      1.00000
     47     -11.0276      1.00000
     48     -10.8826      1.00000
     49     -10.4256      1.00000
     50     -10.3936      1.00000
     51     -10.3149      1.00000
     52     -10.0904      1.00000
     53     -10.0636      1.00000
     54      -9.8990      1.00000
     55      -9.8833      1.00000
     56      -9.8431      1.00000
     57      -9.5344      1.00000
     58      -9.5318      1.00000
     59      -9.4905      1.00000
     60      -9.4231      1.00000
     61      -9.4182      1.00000
     62      -9.4016      1.00000
     63      -9.1018      1.00000
     64      -9.0861      1.00000
     65      -9.0514      1.00000
     66      -8.7602      1.00000
     67      -8.6927      1.00000
     68      -8.6565      1.00000
     69      -8.5590      1.00000
     70      -8.3265      1.00000
     71      -8.3063      1.00000
     72      -8.1407      1.00000
     73      -8.1358      1.00000
     74      -8.0911      1.00000
     75      -8.0678      1.00000
     76      -7.9867      1.00000
     77      -7.9694      1.00000
     78      -7.9623      1.00000
     79      -7.5481      1.00000
     80      -7.2244      1.00000
     81      -7.1635      1.00000
     82      -7.0521      1.00000
     83      -6.9594      1.00000
     84      -6.9545      1.00000
     85      -6.7340      1.00000
     86      -6.7141      1.00000
     87      -6.3586      1.00000
     88      -6.3016      1.00000
     89      -6.1343      1.00000
     90      -6.0088      1.00000
     91      -5.8213      1.00000
     92      -5.5413      1.00000
     93      -5.4876      1.00000
     94      -5.3170      1.00000
     95      -5.2441      1.00000
     96      -5.0578      1.00000
     97      -4.9547      1.00000
     98      -4.9229      1.00000
     99      -4.4852      1.00000
    100      -4.3852      1.00000
    101      -4.2235      1.00000
    102      -4.0519      1.00000
    103      -3.5392      1.00000
    104      -3.4019      1.00000
    105      -3.0725      1.00000
    106      -2.4903      0.00000
    107      -1.5789      0.00000
    108      -1.5338      0.00000
    109      -0.8529      0.00000
    110      -0.7501      0.00000
    111      -0.7315      0.00000
    112      -0.3907      0.00000
    113      -0.3584      0.00000
    114      -0.3504      0.00000
    115      -0.3307      0.00000
    116       0.4477      0.00000
    117       0.4856      0.00000
    118       0.8388      0.00000
    119       1.1708      0.00000
    120       1.2836      0.00000
    121       1.4037      0.00000
    122       1.4511      0.00000
    123       1.5324      0.00000
    124       1.7286      0.00000
    125       1.7859      0.00000
    126       1.8284      0.00000
    127       1.8489      0.00000
    128       1.9622      0.00000
    129       2.0657      0.00000
    130       2.1594      0.00000
    131       2.2671      0.00000
    132       2.4447      0.00000
    133       2.4960      0.00000
    134       2.5869      0.00000
    135       2.5994      0.00000
    136       2.6317      0.00000
    137       2.7962      0.00000
    138       2.9466      0.00000
    139       2.9625      0.00000
    140       3.0692      0.00000
    141       3.1237      0.00000
    142       3.2828      0.00000
    143       3.3044      0.00000
    144       3.4380      0.00000
    145       3.5088      0.00000
    146       3.5507      0.00000
    147       3.6023      0.00000
    148       3.6144      0.00000
    149       3.6439      0.00000
    150       3.6481      0.00000
    151       3.7883      0.00000
    152       3.8111      0.00000
    153       3.8714      0.00000
    154       3.9141      0.00000
    155       3.9441      0.00000
    156       3.9662      0.00000
    157       4.1021      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0880      1.00000
      2     -21.7205      1.00000
      3     -21.6005      1.00000
      4     -21.1257      1.00000
      5     -21.0763      1.00000
      6     -20.5913      1.00000
      7     -20.4805      1.00000
      8     -20.3640      1.00000
      9     -19.8153      1.00000
     10     -19.8150      1.00000
     11     -19.4514      1.00000
     12     -19.4134      1.00000
     13     -18.7411      1.00000
     14     -18.7376      1.00000
     15     -18.3847      1.00000
     16     -18.3429      1.00000
     17     -18.2013      1.00000
     18     -17.4405      1.00000
     19     -17.3654      1.00000
     20     -17.3567      1.00000
     21     -17.2892      1.00000
     22     -16.8939      1.00000
     23     -16.8322      1.00000
     24     -16.6918      1.00000
     25     -15.7498      1.00000
     26     -15.6649      1.00000
     27     -15.3306      1.00000
     28     -15.3209      1.00000
     29     -15.0272      1.00000
     30     -14.6191      1.00000
     31     -14.5690      1.00000
     32     -14.3330      1.00000
     33     -14.2608      1.00000
     34     -13.9052      1.00000
     35     -13.9002      1.00000
     36     -12.8992      1.00000
     37     -12.8774      1.00000
     38     -12.7506      1.00000
     39     -12.7468      1.00000
     40     -12.4568      1.00000
     41     -12.4441      1.00000
     42     -12.0960      1.00000
     43     -12.0472      1.00000
     44     -11.3729      1.00000
     45     -11.3719      1.00000
     46     -11.3093      1.00000
     47     -10.7028      1.00000
     48     -10.6686      1.00000
     49     -10.3914      1.00000
     50     -10.3459      1.00000
     51     -10.3262      1.00000
     52     -10.2479      1.00000
     53     -10.2322      1.00000
     54     -10.1810      1.00000
     55     -10.1111      1.00000
     56      -9.8260      1.00000
     57      -9.6341      1.00000
     58      -9.3874      1.00000
     59      -9.2771      1.00000
     60      -9.1809      1.00000
     61      -9.1601      1.00000
     62      -9.1435      1.00000
     63      -9.1073      1.00000
     64      -9.0974      1.00000
     65      -9.0397      1.00000
     66      -8.9237      1.00000
     67      -8.8756      1.00000
     68      -8.8670      1.00000
     69      -8.5987      1.00000
     70      -8.5856      1.00000
     71      -8.5174      1.00000
     72      -8.3231      1.00000
     73      -8.2620      1.00000
     74      -7.9372      1.00000
     75      -7.9150      1.00000
     76      -7.6969      1.00000
     77      -7.6333      1.00000
     78      -7.6031      1.00000
     79      -7.5604      1.00000
     80      -7.4390      1.00000
     81      -7.4262      1.00000
     82      -7.2319      1.00000
     83      -7.1448      1.00000
     84      -6.6729      1.00000
     85      -6.6477      1.00000
     86      -6.5414      1.00000
     87      -6.5176      1.00000
     88      -6.1500      1.00000
     89      -6.1163      1.00000
     90      -5.9980      1.00000
     91      -5.9477      1.00000
     92      -5.9367      1.00000
     93      -5.4829      1.00000
     94      -5.3009      1.00000
     95      -5.1761      1.00000
     96      -5.0385      1.00000
     97      -4.9023      1.00000
     98      -4.5817      1.00000
     99      -4.5613      1.00000
    100      -4.3953      1.00000
    101      -4.2482      1.00000
    102      -4.1219      1.00000
    103      -3.5590      1.00000
    104      -3.3895      1.00000
    105      -2.9760      1.00000
    106      -2.4971      0.00000
    107      -1.8939      0.00000
    108      -1.0199      0.00000
    109      -0.9578      0.00000
    110      -0.9371      0.00000
    111      -0.6576      0.00000
    112      -0.6525      0.00000
    113      -0.5535      0.00000
    114      -0.5177      0.00000
    115       0.4403      0.00000
    116       0.4606      0.00000
    117       0.5498      0.00000
    118       0.8302      0.00000
    119       1.1251      0.00000
    120       1.1527      0.00000
    121       1.1916      0.00000
    122       1.3187      0.00000
    123       1.6260      0.00000
    124       1.7117      0.00000
    125       1.7661      0.00000
    126       1.8384      0.00000
    127       1.9907      0.00000
    128       2.0653      0.00000
    129       2.0812      0.00000
    130       2.2250      0.00000
    131       2.2879      0.00000
    132       2.3072      0.00000
    133       2.5149      0.00000
    134       2.6316      0.00000
    135       2.7399      0.00000
    136       2.7904      0.00000
    137       2.8345      0.00000
    138       2.8415      0.00000
    139       2.8894      0.00000
    140       3.0176      0.00000
    141       3.0534      0.00000
    142       3.1265      0.00000
    143       3.2267      0.00000
    144       3.2751      0.00000
    145       3.3894      0.00000
    146       3.4237      0.00000
    147       3.5060      0.00000
    148       3.5638      0.00000
    149       3.5975      0.00000
    150       3.7369      0.00000
    151       3.7924      0.00000
    152       3.8209      0.00000
    153       3.8617      0.00000
    154       4.0131      0.00000
    155       4.0322      0.00000
    156       4.0963      0.00000
    157       4.0990      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0170      1.00000
      2     -21.8248      1.00000
      3     -21.6754      1.00000
      4     -21.1397      1.00000
      5     -20.7913      1.00000
      6     -20.7446      1.00000
      7     -20.2472      1.00000
      8     -20.1998      1.00000
      9     -20.0106      1.00000
     10     -20.0051      1.00000
     11     -19.7167      1.00000
     12     -19.6006      1.00000
     13     -18.6469      1.00000
     14     -18.5257      1.00000
     15     -18.1089      1.00000
     16     -18.0550      1.00000
     17     -17.8753      1.00000
     18     -17.8668      1.00000
     19     -17.5739      1.00000
     20     -17.5270      1.00000
     21     -17.0013      1.00000
     22     -16.9763      1.00000
     23     -16.8956      1.00000
     24     -16.8659      1.00000
     25     -15.8500      1.00000
     26     -15.6337      1.00000
     27     -15.5955      1.00000
     28     -15.5817      1.00000
     29     -14.9797      1.00000
     30     -14.3055      1.00000
     31     -14.2608      1.00000
     32     -14.0251      1.00000
     33     -13.7130      1.00000
     34     -13.6985      1.00000
     35     -13.5738      1.00000
     36     -13.5370      1.00000
     37     -13.3615      1.00000
     38     -13.3125      1.00000
     39     -13.0990      1.00000
     40     -12.3825      1.00000
     41     -11.9293      1.00000
     42     -11.8694      1.00000
     43     -11.8376      1.00000
     44     -11.7411      1.00000
     45     -11.4116      1.00000
     46     -11.4031      1.00000
     47     -10.8839      1.00000
     48     -10.8639      1.00000
     49     -10.5671      1.00000
     50     -10.4504      1.00000
     51     -10.2828      1.00000
     52      -9.9935      1.00000
     53      -9.9653      1.00000
     54      -9.8922      1.00000
     55      -9.7712      1.00000
     56      -9.7300      1.00000
     57      -9.7226      1.00000
     58      -9.5428      1.00000
     59      -9.5269      1.00000
     60      -9.5086      1.00000
     61      -9.4901      1.00000
     62      -9.1915      1.00000
     63      -9.1288      1.00000
     64      -8.8186      1.00000
     65      -8.7965      1.00000
     66      -8.7396      1.00000
     67      -8.7340      1.00000
     68      -8.6625      1.00000
     69      -8.4481      1.00000
     70      -8.4373      1.00000
     71      -8.3206      1.00000
     72      -8.2927      1.00000
     73      -8.2052      1.00000
     74      -8.1954      1.00000
     75      -8.1237      1.00000
     76      -8.0667      1.00000
     77      -7.8154      1.00000
     78      -7.7903      1.00000
     79      -7.6787      1.00000
     80      -7.5585      1.00000
     81      -7.3235      1.00000
     82      -7.2780      1.00000
     83      -6.7817      1.00000
     84      -6.6486      1.00000
     85      -6.6301      1.00000
     86      -6.5025      1.00000
     87      -6.3109      1.00000
     88      -6.2267      1.00000
     89      -6.2063      1.00000
     90      -6.0521      1.00000
     91      -5.7666      1.00000
     92      -5.5823      1.00000
     93      -5.5127      1.00000
     94      -5.4305      1.00000
     95      -5.2676      1.00000
     96      -4.9674      1.00000
     97      -4.9659      1.00000
     98      -4.9246      1.00000
     99      -4.5979      1.00000
    100      -4.3976      1.00000
    101      -4.2234      1.00000
    102      -4.2074      1.00000
    103      -3.4906      1.00000
    104      -3.4459      1.00000
    105      -2.7869      1.00000
    106      -2.4941      0.00000
    107      -2.1449      0.00000
    108      -0.9340      0.00000
    109      -0.9222      0.00000
    110      -0.8894      0.00000
    111      -0.8846      0.00000
    112      -0.2293      0.00000
    113      -0.2280      0.00000
    114      -0.0578      0.00000
    115      -0.0469      0.00000
    116       0.2413      0.00000
    117       0.2658      0.00000
    118       0.7736      0.00000
    119       0.8852      0.00000
    120       0.9149      0.00000
    121       1.0447      0.00000
    122       1.3307      0.00000
    123       1.6741      0.00000
    124       1.7145      0.00000
    125       1.8163      0.00000
    126       1.9582      0.00000
    127       1.9684      0.00000
    128       2.1254      0.00000
    129       2.1311      0.00000
    130       2.2545      0.00000
    131       2.4323      0.00000
    132       2.4826      0.00000
    133       2.5496      0.00000
    134       2.7633      0.00000
    135       2.8527      0.00000
    136       2.9713      0.00000
    137       3.0265      0.00000
    138       3.0403      0.00000
    139       3.0510      0.00000
    140       3.0782      0.00000
    141       3.0964      0.00000
    142       3.1656      0.00000
    143       3.2370      0.00000
    144       3.2915      0.00000
    145       3.3986      0.00000
    146       3.4401      0.00000
    147       3.4506      0.00000
    148       3.5121      0.00000
    149       3.5203      0.00000
    150       3.5455      0.00000
    151       3.5701      0.00000
    152       3.6201      0.00000
    153       3.6647      0.00000
    154       3.8795      0.00000
    155       3.9738      0.00000
    156       4.0084      0.00000
    157       4.0254      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8182   -2.8565   -2.2150    2.8870   -0.6692   16.9757    0.1360    0.1524    0.2225   -0.3703
x    -3.1666    0.1271   -0.1127    0.0264    0.0243   -2.9482   -0.0424   -0.0190    0.0223   -0.0089
x    -0.0955   -0.0031   -0.0001   -0.0007    0.0022   -0.0238    0.0006   -0.0004    0.0001    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8182    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0012    0.0007    0.0001   -0.0955   -0.0180    0.0567   -0.0325
y     0.0912   -3.1666   -0.4065    0.0420   -1.3091   -0.4631
z   201.8182    1.1630    0.0615    0.0396    0.0160    0.0802   -0.0015   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1120   -0.0005   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0015    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.2053
z    -0.2834    0.0201    0.0300    0.0806   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5142   -3.7781    5.7202   -1.8951   16.9542    1.7656   -0.4548   -0.2008    0.1677
x    -2.7727    0.0329   -0.0351    0.0154    0.0198   -2.2381   -0.0314   -0.0151    0.0227   -0.0103
x    -0.0860   -0.0027   -0.0002   -0.0006    0.0018   -0.0357    0.0010   -0.0004    0.0001    0.0002
x    -0.0058    0.0000    0.0001   -0.0003    0.0001    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8311    6.9029   -4.6277    2.5361   16.9542    0.5456   -0.0951   -0.0420    0.0518
y    -2.7727   -0.0441    0.0284   -0.0282    0.0388   -2.2381   -0.0615    0.0276   -0.0184    0.0138
y    -0.0860   -0.0008    0.0000   -0.0001    0.0006   -0.0357   -0.0013    0.0003   -0.0002    0.0003
y    -0.0058    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2831  192.4618 -174.7909  155.8424 -138.0084  122.0162 -107.3799   93.2889  -79.3229
z    65.6821  -52.9804   41.8557  -32.6612   25.3711  -19.6814   15.1969  -11.5858    8.6437   -6.2704
z     4.4100   -2.9999    1.9555   -1.1840    0.6079   -0.1778   -0.1313    0.3340   -0.4473    0.4948
z    -0.5026    0.4911   -0.4712    0.4443   -0.4084    0.3629   -0.3111    0.2589   -0.2122    0.1740
z    -0.1441    0.1204   -0.1004    0.0831   -0.0685    0.0569   -0.0481    0.0414   -0.0358    0.0306
z    -0.0259    0.0217   -0.0182    0.0154   -0.0130    0.0106   -0.0083    0.0063   -0.0046    0.0033
z    -0.0023    0.0014   -0.0006   -0.0001    0.0005   -0.0007    0.0008   -0.0008    0.0008   -0.0007
z     0.0007   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0004    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0004    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0004   -0.0004    0.0001    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0001   -0.0001
z     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.954   0.000   0.000   0.000   0.000   0.195   0.000   0.000
  0.000 -10.984   0.000   0.000   0.000   0.000   0.199   0.000
  0.000   0.000 -11.003   0.000   0.000   0.000   0.000   0.201
  0.000   0.000   0.000 -10.984   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.954   0.000   0.000   0.000
  0.195   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.199   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.201   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000
  0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.954   0.000   0.000   0.000   0.000   0.195   0.000   0.000
  0.000 -10.984   0.000   0.000   0.000   0.000   0.199   0.000
  0.000   0.000 -11.003   0.000   0.000   0.000   0.000   0.201
  0.000   0.000   0.000 -10.984   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.954   0.000   0.000   0.000
  0.195   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.199   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.201   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000
  0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.831   0.000  -0.002   0.000   0.013   0.179   0.000   0.001   0.000  -0.005  -0.006  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.898   0.000  -0.031   0.000   0.000   0.127   0.000   0.015   0.000   0.000   0.000   0.083   0.000  -0.012   0.021
 -0.002   0.000   1.895   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.252   0.042   0.000  -0.028   0.000   0.000
  0.000  -0.031   0.000   1.880   0.000   0.000   0.015   0.000   0.135   0.000   0.000   0.000  -0.012   0.000   0.077   0.000
  0.013   0.000  -0.001   0.000   1.824  -0.005   0.000   0.000   0.000   0.182  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.179   0.000   0.001   0.000  -0.005   0.068   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.127   0.000   0.015   0.000   0.000   0.339   0.000  -0.007   0.000   0.000   0.000  -0.142   0.000   0.005   0.008
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.154   0.000   0.000   0.131  -0.141   0.000  -0.082   0.000   0.000
  0.000   0.015   0.000   0.135   0.000   0.000  -0.007   0.000   0.335   0.000   0.000   0.000   0.005   0.000  -0.139   0.000
 -0.005   0.000   0.000   0.000   0.182   0.002   0.000   0.000   0.000   0.067   0.002   0.000   0.000   0.000   0.000   0.000
 -0.006   0.000  -0.252   0.000  -0.005   0.002   0.000   0.131   0.000   0.002   0.473  -0.278   0.000  -0.148   0.000   0.000
 -0.001   0.000   0.042   0.000   0.000   0.000   0.000  -0.141   0.000   0.000  -0.278   0.233   0.000   0.117   0.000   0.000
  0.000   0.083   0.000  -0.012   0.000   0.000  -0.142   0.000   0.005   0.000   0.000   0.000   0.075   0.000  -0.004  -0.002
 -0.002   0.000  -0.028   0.000  -0.001   0.001   0.000  -0.082   0.000   0.000  -0.148   0.117   0.000   0.063   0.000   0.000
  0.000  -0.012   0.000   0.077   0.000   0.000   0.005   0.000  -0.139   0.000   0.000   0.000  -0.004   0.000   0.072   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.241   0.151   8.254   8.646
  2        0.864   1.783   0.000   2.647
  3        0.863   1.782   0.000   2.645
  4        0.863   1.781   0.000   2.644
  5        0.864   1.783   0.000   2.646
  6        0.863   1.782   0.000   2.645
  7        0.864   1.782   0.000   2.646
  8        0.862   1.788   0.000   2.650
  9        0.860   1.759   0.000   2.619
 10        0.862   1.787   0.000   2.649
 11        0.864   1.782   0.000   2.646
 12        0.863   1.782   0.000   2.646
 13        0.863   1.783   0.000   2.646
 14        0.860   1.763   0.000   2.623
 15        0.860   1.763   0.000   2.623
 16        0.863   1.783   0.000   2.645
 17        0.863   1.782   0.000   2.645
 18        0.863   1.782   0.000   2.645
 19        0.863   1.785   0.000   2.648
 20        0.862   1.789   0.000   2.652
 21        0.863   1.785   0.000   2.648
 22        0.863   1.784   0.000   2.647
 23        0.863   1.778   0.000   2.641
 24        0.863   1.784   0.000   2.647
 25        0.864   1.783   0.000   2.647
 26        0.864   1.783   0.000   2.647
 27        0.863   1.785   0.000   2.648
 28        0.862   1.789   0.000   2.652
 29        0.863   1.785   0.000   2.648
 30        0.863   1.782   0.000   2.645
 31        0.863   1.782   0.000   2.645
 32        0.863   1.783   0.000   2.645
 33        0.860   1.763   0.000   2.623
 34        0.860   1.763   0.000   2.623
 35        0.863   1.783   0.000   2.646
 36        0.863   1.782   0.000   2.646
 37        0.864   1.782   0.000   2.646
 38        0.862   1.787   0.000   2.649
 39        0.860   1.759   0.000   2.619
 40        0.862   1.788   0.000   2.650
 41        0.864   1.782   0.000   2.646
 42        0.863   1.782   0.000   2.645
 43        0.864   1.783   0.000   2.646
 44        0.863   1.781   0.000   2.644
 45        0.863   1.782   0.000   2.645
 46        0.864   1.783   0.000   2.647
 47        0.864   1.783   0.000   2.647
 48        0.864   1.783   0.000   2.647
 49        0.863   1.784   0.000   2.647
 50        0.863   1.778   0.000   2.641
 51        0.863   1.784   0.000   2.647
------------------------------------------------
tot       43.375  89.193   8.254 140.822
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.11: CPU time   19.36
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  269.93: CPU time   68.16
    STRESS:  VPU time  814.54: CPU time  206.85
    FORCOR:  VPU time    7.44: CPU time    7.45
    FORHAR:  VPU time    1.83: CPU time    1.83
    MIXING:  VPU time    0.33: CPU time    0.33


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.457151 eV

  energy  without entropy=     -462.457151  energy(sigma->0) =     -462.457151
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40909.33  40909.33 -47754.12      0.00      0.00      0.00
  Hartree  40364.47  40364.47 -39740.35      0.00      0.00      0.00
  E(xc)     -773.63   -773.63   -801.71      0.00      0.00      0.00
  Local   -83544.25 -83544.25  84814.65      0.00      0.00      0.00
  n-local   -221.64   -221.46   -215.55     -0.13      0.00      0.00
  augment     20.45     20.45     22.27      0.00      0.00      0.00
  Kinetic   3151.32   3154.81   3581.62     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total        0.55      0.55     -0.54      0.00      0.00      0.00
  in kB        0.33      0.33     -0.33      0.00      0.00      0.00
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.356798292  0.000001550  0.000000000     0.080927106  0.046723343  0.000000000
    -6.178404451 10.701297510  0.000000000    -0.000000012  0.093446606  0.000000000
     0.000000000  0.000000000 19.949983475     0.000000000  0.000000000  0.050125355

  length of vectors
    12.356798292 12.356797723 19.949983475     0.093446601  0.093446606  0.050125355


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.916E-06 0.387E-06 -.109E+04   0.325E-05 -.174E-04 0.109E+04   0.119E-21 -.529E-22 0.153E+00   0.209E-11 0.764E-11 -.459E-02
   0.100E+01 0.885E+01 0.119E+02   -.100E+01 -.891E+01 -.119E+02   0.107E-01 0.539E-01 0.574E-02   0.288E-03 -.128E-03 -.391E-04
   0.125E+02 0.154E+02 0.176E+02   -.126E+02 -.155E+02 -.176E+02   0.476E-01 0.145E+00 -.382E-01   -.569E-04 0.612E-04 -.559E-04
   0.196E+02 0.319E+01 0.176E+02   -.197E+02 -.316E+01 -.176E+02   0.150E+00 -.314E-01 -.382E-01   0.215E-04 -.766E-04 -.515E-04
   0.817E+01 -.356E+01 0.119E+02   -.822E+01 0.359E+01 -.119E+02   0.521E-01 -.177E-01 0.574E-02   0.335E-04 0.308E-03 -.338E-04
   -.232E-04 0.413E-04 0.975E+01   0.111E-03 -.651E-04 -.977E+01   -.651E-18 0.867E-18 0.191E-01   -.763E-09 -.503E-05 -.362E-04
   -.100E+01 0.885E+01 0.119E+02   0.100E+01 -.891E+01 -.119E+02   -.107E-01 0.539E-01 0.574E-02   -.288E-03 -.128E-03 -.391E-04
   -.444E-04 0.322E+02 0.274E+02   0.108E-03 -.329E+02 -.276E+02   -.329E-06 0.665E+00 0.189E+00   0.116E-08 -.373E-04 -.703E-04
   0.423E+02 0.244E+02 0.683E+02   -.434E+02 -.251E+02 -.701E+02   0.107E+01 0.616E+00 0.184E+01   0.164E-04 0.111E-04 -.658E-04
   0.279E+02 -.161E+02 0.274E+02   -.285E+02 0.165E+02 -.276E+02   0.576E+00 -.332E+00 0.189E+00   -.354E-04 0.147E-04 -.672E-04
   0.716E+01 -.529E+01 0.119E+02   -.722E+01 0.533E+01 -.119E+02   0.414E-01 -.362E-01 0.574E-02   -.255E-03 -.191E-03 -.379E-04
   -.878E+00 -.507E+00 0.110E+02   0.861E+00 0.497E+00 -.110E+02   0.191E-01 0.110E-01 0.481E-02   0.239E-03 0.138E-03 -.343E-04
   -.125E+02 0.154E+02 0.176E+02   0.126E+02 -.155E+02 -.176E+02   -.476E-01 0.145E+00 -.382E-01   0.569E-04 0.612E-04 -.559E-04
   -.423E+02 0.244E+02 0.683E+02   0.434E+02 -.251E+02 -.701E+02   -.107E+01 0.616E+00 0.184E+01   -.164E-04 0.111E-04 -.658E-04
   0.908E-05 -.489E+02 0.683E+02   0.619E-04 0.501E+02 -.701E+02   0.610E-06 -.123E+01 0.184E+01   -.169E-08 -.248E-04 -.673E-04
   0.702E+01 -.185E+02 0.176E+02   -.712E+01 0.187E+02 -.176E+02   0.102E+00 -.114E+00 -.382E-01   0.783E-04 0.154E-04 -.570E-04
   -.773E-04 -.550E+01 0.103E+02   0.121E-04 0.552E+01 -.103E+02   0.871E-08 -.176E-01 -.111E-01   -.955E-09 0.203E-03 -.377E-04
   -.476E+01 0.275E+01 0.103E+02   0.478E+01 -.276E+01 -.103E+02   -.152E-01 0.879E-02 -.111E-01   0.177E-03 -.984E-04 -.355E-04
   -.196E+02 0.319E+01 0.176E+02   0.197E+02 -.316E+01 -.176E+02   -.150E+00 -.314E-01 -.382E-01   -.215E-04 -.766E-04 -.515E-04
   -.279E+02 -.161E+02 0.274E+02   0.285E+02 0.165E+02 -.276E+02   -.576E+00 -.332E+00 0.189E+00   0.354E-04 0.147E-04 -.672E-04
   -.702E+01 -.185E+02 0.176E+02   0.712E+01 0.187E+02 -.176E+02   -.102E+00 -.114E+00 -.382E-01   -.783E-04 0.154E-04 -.570E-04
   0.878E+00 -.507E+00 0.110E+02   -.861E+00 0.497E+00 -.110E+02   -.191E-01 0.110E-01 0.481E-02   -.239E-03 0.138E-03 -.343E-04
   0.476E+01 0.275E+01 0.103E+02   -.478E+01 -.276E+01 -.103E+02   0.152E-01 0.879E-02 -.111E-01   -.177E-03 -.984E-04 -.355E-04
   -.496E-04 0.101E+01 0.110E+02   0.822E-04 -.994E+00 -.110E+02   0.109E-07 -.220E-01 0.481E-02   0.668E-09 -.275E-03 -.277E-04
   -.817E+01 -.356E+01 0.119E+02   0.822E+01 0.359E+01 -.119E+02   -.521E-01 -.177E-01 0.574E-02   -.335E-04 0.308E-03 -.338E-04
   -.716E+01 -.529E+01 0.119E+02   0.722E+01 0.533E+01 -.119E+02   -.414E-01 -.362E-01 0.574E-02   0.255E-03 -.191E-03 -.379E-04
   0.702E+01 0.185E+02 0.176E+02   -.712E+01 -.187E+02 -.176E+02   0.102E+00 0.114E+00 -.382E-01   0.783E-04 -.154E-04 -.570E-04
   0.279E+02 0.161E+02 0.274E+02   -.285E+02 -.165E+02 -.276E+02   0.576E+00 0.332E+00 0.189E+00   -.354E-04 -.147E-04 -.672E-04
   0.196E+02 -.319E+01 0.176E+02   -.197E+02 0.316E+01 -.176E+02   0.150E+00 0.314E-01 -.382E-01   0.215E-04 0.766E-04 -.515E-04
   0.476E+01 -.275E+01 0.103E+02   -.478E+01 0.276E+01 -.103E+02   0.152E-01 -.879E-02 -.111E-01   -.177E-03 0.984E-04 -.355E-04
   0.274E-04 0.550E+01 0.103E+02   -.530E-04 -.552E+01 -.103E+02   -.871E-08 0.176E-01 -.111E-01   0.840E-09 -.203E-03 -.377E-04
   -.702E+01 0.185E+02 0.176E+02   0.712E+01 -.187E+02 -.176E+02   -.102E+00 0.114E+00 -.382E-01   -.783E-04 -.154E-04 -.570E-04
   -.139E-04 0.489E+02 0.683E+02   -.705E-04 -.501E+02 -.701E+02   -.610E-06 0.123E+01 0.184E+01   0.169E-08 0.248E-04 -.673E-04
   0.423E+02 -.244E+02 0.683E+02   -.434E+02 0.251E+02 -.701E+02   0.107E+01 -.616E+00 0.184E+01   0.164E-04 -.111E-04 -.658E-04
   0.125E+02 -.154E+02 0.176E+02   -.126E+02 0.155E+02 -.176E+02   0.476E-01 -.145E+00 -.382E-01   -.569E-04 -.612E-04 -.559E-04
   0.878E+00 0.507E+00 0.110E+02   -.861E+00 -.497E+00 -.110E+02   -.191E-01 -.110E-01 0.481E-02   -.239E-03 -.138E-03 -.343E-04
   -.716E+01 0.529E+01 0.119E+02   0.722E+01 -.533E+01 -.119E+02   -.414E-01 0.362E-01 0.574E-02   0.255E-03 0.191E-03 -.379E-04
   -.279E+02 0.161E+02 0.274E+02   0.285E+02 -.165E+02 -.276E+02   -.576E+00 0.332E+00 0.189E+00   0.354E-04 -.147E-04 -.672E-04
   -.423E+02 -.244E+02 0.683E+02   0.434E+02 0.251E+02 -.701E+02   -.107E+01 -.616E+00 0.184E+01   -.164E-04 -.111E-04 -.658E-04
   0.737E-04 -.322E+02 0.274E+02   -.490E-04 0.329E+02 -.276E+02   0.329E-06 -.665E+00 0.189E+00   -.115E-08 0.373E-04 -.703E-04
   0.100E+01 -.885E+01 0.119E+02   -.100E+01 0.891E+01 -.119E+02   0.107E-01 -.539E-01 0.574E-02   0.288E-03 0.128E-03 -.391E-04
   0.662E-05 -.976E-05 0.975E+01   -.120E-03 0.375E-04 -.977E+01   0.867E-18 -.130E-17 0.191E-01   0.744E-09 0.503E-05 -.362E-04
   -.817E+01 0.356E+01 0.119E+02   0.822E+01 -.359E+01 -.119E+02   -.521E-01 0.177E-01 0.574E-02   -.335E-04 -.308E-03 -.338E-04
   -.196E+02 -.319E+01 0.176E+02   0.197E+02 0.316E+01 -.176E+02   -.150E+00 0.314E-01 -.382E-01   -.215E-04 0.766E-04 -.515E-04
   -.125E+02 -.154E+02 0.176E+02   0.126E+02 0.155E+02 -.176E+02   -.476E-01 -.145E+00 -.382E-01   0.569E-04 -.612E-04 -.559E-04
   -.100E+01 -.885E+01 0.119E+02   0.100E+01 0.891E+01 -.119E+02   -.107E-01 -.539E-01 0.574E-02   -.288E-03 0.128E-03 -.391E-04
   0.716E+01 0.529E+01 0.119E+02   -.722E+01 -.533E+01 -.119E+02   0.414E-01 0.362E-01 0.574E-02   -.255E-03 0.191E-03 -.379E-04
   0.817E+01 0.356E+01 0.119E+02   -.822E+01 -.359E+01 -.119E+02   0.521E-01 0.177E-01 0.574E-02   0.335E-04 -.308E-03 -.338E-04
   0.484E-04 -.101E+01 0.110E+02   -.825E-04 0.994E+00 -.110E+02   -.109E-07 0.220E-01 0.481E-02   -.670E-09 0.275E-03 -.277E-04
   -.476E+01 -.275E+01 0.103E+02   0.478E+01 0.276E+01 -.103E+02   -.152E-01 -.879E-02 -.111E-01   0.177E-03 0.984E-04 -.355E-04
   -.878E+00 0.507E+00 0.110E+02   0.861E+00 -.497E+00 -.110E+02   0.191E-01 -.110E-01 0.481E-02   0.239E-03 -.138E-03 -.343E-04
 -----------------------------------------------------------------------------------------------
   -.234E-03 0.613E-03 -.119E+02   0.441E-12 -.184E-13 0.782E-13   0.555E-16 0.226E-15 0.119E+02   -.449E-10 -.137E-09 -.698E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23568      4.99394     11.95693         0.000000      0.000000     -0.131717
      6.17757     10.69933      9.96479         0.009971     -0.009577     -0.000065
     11.11822      2.13566      9.97344         0.001670      0.010454     -0.006961
      9.88000      4.28031      9.97344         0.009888     -0.003781     -0.006961
      8.64764      6.42105      9.96479        -0.003308      0.013424     -0.000065
      7.41407      8.56104      9.96205         0.000000      0.000000      0.003734
     -3.70622     10.69933      9.96479        -0.009971     -0.009577     -0.000065
      1.23568      2.12780      9.98477         0.000000     -0.028633      0.004723
     -0.01327      4.27286     10.01437        -0.014095     -0.008138      0.032227
     -1.24647      6.42701      9.98477        -0.024797      0.014317      0.004723
     -2.47266      8.56274      9.96479        -0.013279     -0.003847     -0.000065
     -1.23601     10.70111      9.96279         0.002094      0.001209     -0.001653
      3.70994      2.13566      9.97344        -0.001670      0.010454     -0.006961
      2.48463      4.27286     10.01437         0.014095     -0.008138      0.032227
      1.23568      6.43610     10.01437         0.000000      0.016275      0.032227
     -0.00254      8.56585      9.97344         0.008218     -0.006673     -0.006961
      7.41408      0.00086      9.96372         0.000000      0.003420     -0.000535
      6.17914      2.13983      9.96372         0.002962     -0.001710     -0.000535
      4.94815      4.28031      9.97344        -0.009888     -0.003781     -0.006961
      3.71782      6.42701      9.98477         0.024797      0.014317      0.004723
      2.47389      8.56585      9.97344        -0.008218     -0.006673     -0.006961
      3.70736     10.70111      9.96279        -0.002094      0.001209     -0.001653
      8.64901      2.13983      9.96372        -0.002962     -0.001710     -0.000535
      7.41408      4.28089      9.96279         0.000000     -0.002418     -0.001653
      6.18051      6.42105      9.96479         0.003308      0.013424     -0.000065
      4.94401      8.56274      9.96479         0.013279     -0.003847     -0.000065
     -0.00253      1.42203      9.97344         0.008218      0.006673     -0.006961
     -1.24647      3.56087      9.98477        -0.024797     -0.014317      0.004723
     -2.47679      5.70757      9.97344         0.009888      0.003781     -0.006961
     -3.70779      7.84805      9.96372        -0.002962      0.001710     -0.000535
     -4.94272      9.98702      9.96372         0.000000     -0.003420     -0.000535
      2.47389      1.42203      9.97344        -0.008218      0.006673     -0.006961
      1.23568      3.55178     10.01437         0.000000     -0.016275      0.032227
     -0.01327      5.71502     10.01437        -0.014095      0.008138      0.032227
     -1.23858      7.85222      9.97344         0.001670     -0.010454     -0.006961
     -2.47104      9.98806      9.96279        -0.002094     -0.001209     -0.001653
      4.94401      1.42514      9.96479         0.013279      0.003847     -0.000065
      3.71782      3.56087      9.98477         0.024797     -0.014317      0.004723
      2.48463      5.71502     10.01437         0.014095      0.008138      0.032227
      1.23568      7.86007      9.98477         0.000000      0.028633      0.004723
     -0.00083      9.98985      9.96479         0.009971      0.009577     -0.000065
      7.41408      1.42684      9.96205         0.000000      0.000000      0.003734
      6.18052      3.56683      9.96479         0.003308     -0.013424     -0.000065
      4.94815      5.70757      9.97344        -0.009888      0.003781     -0.006961
      3.70994      7.85222      9.97344        -0.001670     -0.010454     -0.006961
      2.47218      9.98985      9.96479        -0.009971      0.009577     -0.000065
      9.88414      1.42514      9.96479        -0.013279      0.003847     -0.000065
      8.64764      3.56683      9.96479        -0.003308     -0.013424     -0.000065
      7.41408      5.70699      9.96279         0.000000      0.002418     -0.001653
      6.17914      7.84805      9.96372         0.002962      0.001710     -0.000535
      4.94239      9.98807      9.96279         0.002094     -0.001209     -0.001653
 -----------------------------------------------------------------------------------
    total drift:                               -0.000234      0.000613     -0.008815


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.41: CPU time    1.42
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.66: CPU time    0.66
    ORTHCH:  VPU time  113.34: CPU time   28.39
     LOOP+:  VPU time22438.26: CPU time 5946.51


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  VPU time    8.16: CPU time    7.62
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1233.42: CPU time  320.22
 BZINTS: Fermi energy: -2.731161;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.57: CPU time   19.36
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1317.62: CPU time  347.61

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.4624590E+03  (-0.4134501E-01)
 number of electron  210.0000004 magnetization    0.0005035
 augmentation part     8.1729936 magnetization    0.0004779

 Broyden mixing:
  rms(total) = 0.15886E-01    rms(broyden)= 0.15881E-01
  rms(prec ) = 0.17748E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34011.08791130
  -1/2 Hartree   DENC   =    -40940.82876801
  -V(xc)+E(xc)   XCENC  =       721.43960213
  PAW double counting   =      4059.60584410    -4095.23844918
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2397.71809554
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45898156 eV

  energy without entropy =     -462.45898156  energy(sigma->0) =     -462.45898156


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  VPU time    7.60: CPU time    7.60
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1257.34: CPU time  326.47
 BZINTS: Fermi energy: -2.734705;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.76: CPU time   19.43
    MIXING:  VPU time    0.13: CPU time    0.13
    ------------------------------------------
      LOOP:  VPU time 1341.19: CPU time  353.92

 eigenvalue-minimisations  :  3332
 total energy-change (2. order) : 0.3207105E-03  (-0.8140431E-03)
 number of electron  210.0000004 magnetization    0.0003996
 augmentation part     8.1749681 magnetization    0.0003965

 Broyden mixing:
  rms(total) = 0.90936E-02    rms(broyden)= 0.90929E-02
  rms(prec ) = 0.10321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4169
  1.4169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34011.08791130
  -1/2 Hartree   DENC   =    -40939.07226618
  -V(xc)+E(xc)   XCENC  =       721.37559392
  PAW double counting   =      4057.82132389    -4093.45727649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2399.40692095
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45866085 eV

  energy without entropy =     -462.45866085  energy(sigma->0) =     -462.45866085


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  VPU time    7.59: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1339.65: CPU time  347.71
 BZINTS: Fermi energy: -2.729018;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.88: CPU time   19.43
    MIXING:  VPU time    0.15: CPU time    0.14
    ------------------------------------------
      LOOP:  VPU time 1423.62: CPU time  375.17

 eigenvalue-minimisations  :  3617
 total energy-change (2. order) : 0.4911154E-03  (-0.9351185E-04)
 number of electron  210.0000004 magnetization    0.0003151
 augmentation part     8.1740323 magnetization    0.0003081

 Broyden mixing:
  rms(total) = 0.39015E-02    rms(broyden)= 0.39010E-02
  rms(prec ) = 0.45439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4281
  2.0037  0.8524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34011.08791130
  -1/2 Hartree   DENC   =    -40937.38274361
  -V(xc)+E(xc)   XCENC  =       721.32319211
  PAW double counting   =      4056.66593019    -4092.30273095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2401.04270242
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45816974 eV

  energy without entropy =     -462.45816974  energy(sigma->0) =     -462.45816974


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.58
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1094.20: CPU time  284.05
 BZINTS: Fermi energy: -2.727530;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   76.07: CPU time   19.43
    MIXING:  VPU time    0.15: CPU time    0.15
    ------------------------------------------
      LOOP:  VPU time 1178.35: CPU time  311.50

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.1129237E-03  (-0.2241005E-04)
 number of electron  210.0000004 magnetization    0.0002714
 augmentation part     8.1765738 magnetization    0.0002681

 Broyden mixing:
  rms(total) = 0.16699E-02    rms(broyden)= 0.16697E-02
  rms(prec ) = 0.20463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2503
  2.0029  1.0867  0.6612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34011.08791130
  -1/2 Hartree   DENC   =    -40936.46174130
  -V(xc)+E(xc)   XCENC  =       721.29789215
  PAW double counting   =      4056.10804326    -4091.75148011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2401.93165575
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45805681 eV

  energy without entropy =     -462.45805681  energy(sigma->0) =     -462.45805681


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.58
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1076.25: CPU time  278.38
 BZINTS: Fermi energy: -2.727665;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time 1084.18: CPU time  286.25

 eigenvalue-minimisations  :  2646
 total energy-change (2. order) :-0.1757515E-05  (-0.3482638E-05)
 number of electron  210.0000004 magnetization    0.0002714
 augmentation part     8.1765738 magnetization    0.0002681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34011.08791130
  -1/2 Hartree   DENC   =    -40936.23725318
  -V(xc)+E(xc)   XCENC  =       721.29482131
  PAW double counting   =      4056.23556866    -4091.88050996
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2402.15157034
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45805857 eV

  energy without entropy =     -462.45805857  energy(sigma->0) =     -462.45805857


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.9906       2 -58.0199       3 -58.0439       4 -58.0439       5 -58.0199
       6 -58.0066       7 -58.0199       8 -58.0782       9 -58.5753      10 -58.0783
      11 -58.0199      12 -58.0069      13 -58.0439      14 -58.5753      15 -58.5753
      16 -58.0439      17 -58.0165      18 -58.0165      19 -58.0439      20 -58.0783
      21 -58.0439      22 -58.0069      23 -58.0166      24 -58.0069      25 -58.0199
      26 -58.0199      27 -58.0438      28 -58.0782      29 -58.0438      30 -58.0165
      31 -58.0165      32 -58.0438      33 -58.5753      34 -58.5753      35 -58.0438
      36 -58.0068      37 -58.0198      38 -58.0782      39 -58.5753      40 -58.0782
      41 -58.0198      42 -58.0065      43 -58.0198      44 -58.0438      45 -58.0438
      46 -58.0198      47 -58.0198      48 -58.0198      49 -58.0068      50 -58.0165
      51 -58.0068
 
 
 
 E-fermi :  -2.7277     XC(G=0):  -2.2813     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1729      1.00000
      2     -21.4065      1.00000
      3     -21.2098      1.00000
      4     -21.2098      1.00000
      5     -21.1300      1.00000
      6     -21.1300      1.00000
      7     -21.1171      1.00000
      8     -19.4356      1.00000
      9     -19.4057      1.00000
     10     -19.4057      1.00000
     11     -19.3323      1.00000
     12     -19.3323      1.00000
     13     -19.3007      1.00000
     14     -18.5048      1.00000
     15     -18.5048      1.00000
     16     -18.4803      1.00000
     17     -18.4482      1.00000
     18     -18.4218      1.00000
     19     -18.4218      1.00000
     20     -16.3944      1.00000
     21     -16.3944      1.00000
     22     -16.3087      1.00000
     23     -16.3087      1.00000
     24     -16.2750      1.00000
     25     -16.2569      1.00000
     26     -15.3818      1.00000
     27     -15.3276      1.00000
     28     -15.3276      1.00000
     29     -15.2936      1.00000
     30     -15.2936      1.00000
     31     -15.2627      1.00000
     32     -13.9819      1.00000
     33     -13.9717      1.00000
     34     -13.9717      1.00000
     35     -13.9688      1.00000
     36     -13.9687      1.00000
     37     -13.9653      1.00000
     38     -11.6736      1.00000
     39     -11.6736      1.00000
     40     -11.6020      1.00000
     41     -11.6020      1.00000
     42     -11.5948      1.00000
     43     -11.5682      1.00000
     44     -11.5288      1.00000
     45     -11.5187      1.00000
     46     -11.4600      1.00000
     47     -11.4600      1.00000
     48     -11.4229      1.00000
     49     -11.4229      1.00000
     50     -10.4149      1.00000
     51     -10.1205      1.00000
     52     -10.1205      1.00000
     53     -10.1165      1.00000
     54     -10.1090      1.00000
     55     -10.1006      1.00000
     56     -10.1006      1.00000
     57      -9.5485      1.00000
     58      -9.2395      1.00000
     59      -9.2395      1.00000
     60      -9.0704      1.00000
     61      -9.0703      1.00000
     62      -9.0560      1.00000
     63      -8.8990      1.00000
     64      -8.8990      1.00000
     65      -8.8673      1.00000
     66      -8.8673      1.00000
     67      -8.8367      1.00000
     68      -8.7808      1.00000
     69      -8.7747      1.00000
     70      -8.7723      1.00000
     71      -8.7723      1.00000
     72      -8.7646      1.00000
     73      -8.7646      1.00000
     74      -8.7383      1.00000
     75      -7.4088      1.00000
     76      -7.4088      1.00000
     77      -7.2196      1.00000
     78      -7.2196      1.00000
     79      -7.2003      1.00000
     80      -7.1905      1.00000
     81      -7.1303      1.00000
     82      -7.1303      1.00000
     83      -7.1126      1.00000
     84      -7.0261      1.00000
     85      -7.0261      1.00000
     86      -6.9572      1.00000
     87      -6.3759      1.00000
     88      -6.3759      1.00000
     89      -6.1652      1.00000
     90      -6.1260      1.00000
     91      -6.1029      1.00000
     92      -6.1029      1.00000
     93      -5.6985      1.00000
     94      -5.6985      1.00000
     95      -4.7203      1.00000
     96      -4.7203      1.00000
     97      -4.6373      1.00000
     98      -4.6373      1.00000
     99      -4.4462      1.00000
    100      -4.1202      1.00000
    101      -4.0970      1.00000
    102      -3.8648      1.00000
    103      -3.8648      1.00000
    104      -3.1873      1.00000
    105      -3.1873      1.00000
    106      -2.5093      0.00000
    107      -1.2977      0.00000
    108      -1.2977      0.00000
    109      -1.2966      0.00000
    110      -1.2850      0.00000
    111      -1.2849      0.00000
    112      -1.2691      0.00000
    113       0.4657      0.00000
    114       0.4755      0.00000
    115       0.4981      0.00000
    116       0.4981      0.00000
    117       0.5491      0.00000
    118       0.5491      0.00000
    119       0.8261      0.00000
    120       1.3961      0.00000
    121       1.3961      0.00000
    122       1.4500      0.00000
    123       1.6239      0.00000
    124       1.9362      0.00000
    125       1.9362      0.00000
    126       1.9597      0.00000
    127       2.1020      0.00000
    128       2.1887      0.00000
    129       2.1887      0.00000
    130       2.2548      0.00000
    131       2.2548      0.00000
    132       2.2583      0.00000
    133       2.3152      0.00000
    134       2.5385      0.00000
    135       2.5386      0.00000
    136       2.5569      0.00000
    137       2.7436      0.00000
    138       2.7436      0.00000
    139       2.7800      0.00000
    140       2.7817      0.00000
    141       2.9071      0.00000
    142       2.9073      0.00000
    143       2.9355      0.00000
    144       2.9357      0.00000
    145       2.9363      0.00000
    146       3.0401      0.00000
    147       3.4634      0.00000
    148       3.6279      0.00000
    149       3.6279      0.00000
    150       3.9452      0.00000
    151       3.9453      0.00000
    152       3.9522      0.00000
    153       4.0161      0.00000
    154       4.0162      0.00000
    155       4.0333      0.00000
    156       4.0967      0.00000
    157       4.2819      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1393      1.00000
      2     -21.5819      1.00000
      3     -21.3543      1.00000
      4     -21.3234      1.00000
      5     -21.0162      1.00000
      6     -20.9426      1.00000
      7     -20.7612      1.00000
      8     -19.9125      1.00000
      9     -19.8434      1.00000
     10     -19.3362      1.00000
     11     -19.3323      1.00000
     12     -19.1390      1.00000
     13     -18.8286      1.00000
     14     -18.7893      1.00000
     15     -18.7789      1.00000
     16     -18.7507      1.00000
     17     -18.0836      1.00000
     18     -18.0806      1.00000
     19     -17.7448      1.00000
     20     -16.8310      1.00000
     21     -16.7701      1.00000
     22     -16.6675      1.00000
     23     -16.6527      1.00000
     24     -16.2105      1.00000
     25     -16.1923      1.00000
     26     -15.3492      1.00000
     27     -15.3348      1.00000
     28     -15.0102      1.00000
     29     -14.9646      1.00000
     30     -14.9276      1.00000
     31     -14.8204      1.00000
     32     -14.7913      1.00000
     33     -14.4302      1.00000
     34     -14.4278      1.00000
     35     -13.4621      1.00000
     36     -13.4580      1.00000
     37     -12.9722      1.00000
     38     -12.3628      1.00000
     39     -12.3340      1.00000
     40     -12.1999      1.00000
     41     -12.1685      1.00000
     42     -11.8476      1.00000
     43     -11.8337      1.00000
     44     -11.4715      1.00000
     45     -11.4151      1.00000
     46     -10.9805      1.00000
     47     -10.9616      1.00000
     48     -10.7696      1.00000
     49     -10.7344      1.00000
     50     -10.6589      1.00000
     51     -10.6445      1.00000
     52     -10.3720      1.00000
     53      -9.8994      1.00000
     54      -9.8989      1.00000
     55      -9.8247      1.00000
     56      -9.6932      1.00000
     57      -9.4660      1.00000
     58      -9.4270      1.00000
     59      -9.3753      1.00000
     60      -9.3608      1.00000
     61      -9.3083      1.00000
     62      -9.2947      1.00000
     63      -9.0631      1.00000
     64      -9.0298      1.00000
     65      -8.9995      1.00000
     66      -8.9731      1.00000
     67      -8.8765      1.00000
     68      -8.8400      1.00000
     69      -8.8296      1.00000
     70      -8.6557      1.00000
     71      -8.6035      1.00000
     72      -8.3578      1.00000
     73      -8.3190      1.00000
     74      -7.8554      1.00000
     75      -7.8064      1.00000
     76      -7.6785      1.00000
     77      -7.5914      1.00000
     78      -7.5123      1.00000
     79      -7.4774      1.00000
     80      -7.2158      1.00000
     81      -7.0816      1.00000
     82      -7.0576      1.00000
     83      -7.0465      1.00000
     84      -6.9301      1.00000
     85      -6.7502      1.00000
     86      -6.6254      1.00000
     87      -6.5627      1.00000
     88      -6.4605      1.00000
     89      -6.3939      1.00000
     90      -5.8809      1.00000
     91      -5.8611      1.00000
     92      -5.8388      1.00000
     93      -5.7801      1.00000
     94      -5.5797      1.00000
     95      -4.9352      1.00000
     96      -4.9350      1.00000
     97      -4.5785      1.00000
     98      -4.5461      1.00000
     99      -4.4319      1.00000
    100      -4.4006      1.00000
    101      -4.2234      1.00000
    102      -3.9504      1.00000
    103      -3.6944      1.00000
    104      -3.2802      1.00000
    105      -3.1354      1.00000
    106      -2.4900      0.00000
    107      -1.4761      0.00000
    108      -1.4461      0.00000
    109      -1.0493      0.00000
    110      -1.0435      0.00000
    111      -1.0051      0.00000
    112      -1.0011      0.00000
    113      -0.3301      0.00000
    114       0.0345      0.00000
    115       0.0666      0.00000
    116       0.8355      0.00000
    117       0.9529      0.00000
    118       0.9922      0.00000
    119       1.2637      0.00000
    120       1.2690      0.00000
    121       1.3504      0.00000
    122       1.4606      0.00000
    123       1.4758      0.00000
    124       1.5682      0.00000
    125       1.6710      0.00000
    126       1.7668      0.00000
    127       2.0427      0.00000
    128       2.0575      0.00000
    129       2.1186      0.00000
    130       2.1330      0.00000
    131       2.3873      0.00000
    132       2.4155      0.00000
    133       2.4358      0.00000
    134       2.4422      0.00000
    135       2.5940      0.00000
    136       2.7052      0.00000
    137       2.7121      0.00000
    138       2.8486      0.00000
    139       2.9279      0.00000
    140       2.9410      0.00000
    141       3.0093      0.00000
    142       3.0931      0.00000
    143       3.1662      0.00000
    144       3.2306      0.00000
    145       3.2314      0.00000
    146       3.2465      0.00000
    147       3.4823      0.00000
    148       3.4872      0.00000
    149       3.4947      0.00000
    150       3.6601      0.00000
    151       3.7222      0.00000
    152       3.7999      0.00000
    153       3.9861      0.00000
    154       4.0248      0.00000
    155       4.1330      0.00000
    156       4.1456      0.00000
    157       4.2475      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0508      1.00000
      2     -21.7959      1.00000
      3     -21.4412      1.00000
      4     -21.3963      1.00000
      5     -20.7228      1.00000
      6     -20.6488      1.00000
      7     -20.3499      1.00000
      8     -20.2934      1.00000
      9     -20.2805      1.00000
     10     -19.7509      1.00000
     11     -19.2416      1.00000
     12     -19.2302      1.00000
     13     -19.0221      1.00000
     14     -19.0161      1.00000
     15     -18.1999      1.00000
     16     -18.1279      1.00000
     17     -17.6453      1.00000
     18     -17.6432      1.00000
     19     -17.5179      1.00000
     20     -17.4476      1.00000
     21     -17.1608      1.00000
     22     -17.1529      1.00000
     23     -17.0671      1.00000
     24     -16.2078      1.00000
     25     -16.1889      1.00000
     26     -15.6975      1.00000
     27     -15.1500      1.00000
     28     -15.1392      1.00000
     29     -14.8292      1.00000
     30     -14.8215      1.00000
     31     -14.6079      1.00000
     32     -14.5681      1.00000
     33     -14.0336      1.00000
     34     -13.9837      1.00000
     35     -13.1839      1.00000
     36     -13.1396      1.00000
     37     -12.9193      1.00000
     38     -12.9081      1.00000
     39     -12.7247      1.00000
     40     -12.6959      1.00000
     41     -12.3485      1.00000
     42     -12.3416      1.00000
     43     -11.9362      1.00000
     44     -11.3355      1.00000
     45     -11.2757      1.00000
     46     -11.0417      1.00000
     47     -11.0199      1.00000
     48     -10.8778      1.00000
     49     -10.4227      1.00000
     50     -10.3875      1.00000
     51     -10.3055      1.00000
     52     -10.0863      1.00000
     53     -10.0550      1.00000
     54      -9.8897      1.00000
     55      -9.8813      1.00000
     56      -9.8369      1.00000
     57      -9.5287      1.00000
     58      -9.5278      1.00000
     59      -9.4813      1.00000
     60      -9.4145      1.00000
     61      -9.4118      1.00000
     62      -9.3928      1.00000
     63      -9.0963      1.00000
     64      -9.0810      1.00000
     65      -9.0445      1.00000
     66      -8.7549      1.00000
     67      -8.6877      1.00000
     68      -8.6488      1.00000
     69      -8.5503      1.00000
     70      -8.3203      1.00000
     71      -8.3005      1.00000
     72      -8.1329      1.00000
     73      -8.1293      1.00000
     74      -8.0884      1.00000
     75      -8.0617      1.00000
     76      -7.9858      1.00000
     77      -7.9642      1.00000
     78      -7.9551      1.00000
     79      -7.5405      1.00000
     80      -7.2210      1.00000
     81      -7.1580      1.00000
     82      -7.0474      1.00000
     83      -6.9555      1.00000
     84      -6.9511      1.00000
     85      -6.7290      1.00000
     86      -6.7067      1.00000
     87      -6.3546      1.00000
     88      -6.2989      1.00000
     89      -6.1332      1.00000
     90      -6.0065      1.00000
     91      -5.8181      1.00000
     92      -5.5374      1.00000
     93      -5.4854      1.00000
     94      -5.3144      1.00000
     95      -5.2437      1.00000
     96      -5.0538      1.00000
     97      -4.9481      1.00000
     98      -4.9174      1.00000
     99      -4.4989      1.00000
    100      -4.3995      1.00000
    101      -4.2352      1.00000
    102      -4.0508      1.00000
    103      -3.5358      1.00000
    104      -3.3977      1.00000
    105      -3.0673      1.00000
    106      -2.4743      0.00000
    107      -1.5737      0.00000
    108      -1.5315      0.00000
    109      -0.8487      0.00000
    110      -0.7464      0.00000
    111      -0.7286      0.00000
    112      -0.3865      0.00000
    113      -0.3564      0.00000
    114      -0.3474      0.00000
    115      -0.3297      0.00000
    116       0.4499      0.00000
    117       0.4857      0.00000
    118       0.8668      0.00000
    119       1.2025      0.00000
    120       1.3051      0.00000
    121       1.4071      0.00000
    122       1.4520      0.00000
    123       1.5728      0.00000
    124       1.7643      0.00000
    125       1.8034      0.00000
    126       1.8395      0.00000
    127       1.8479      0.00000
    128       1.9897      0.00000
    129       2.0841      0.00000
    130       2.1963      0.00000
    131       2.3064      0.00000
    132       2.4747      0.00000
    133       2.5308      0.00000
    134       2.5877      0.00000
    135       2.6164      0.00000
    136       2.6529      0.00000
    137       2.8088      0.00000
    138       2.9692      0.00000
    139       2.9894      0.00000
    140       3.0866      0.00000
    141       3.1492      0.00000
    142       3.3210      0.00000
    143       3.3461      0.00000
    144       3.4758      0.00000
    145       3.5314      0.00000
    146       3.5621      0.00000
    147       3.6144      0.00000
    148       3.6282      0.00000
    149       3.6586      0.00000
    150       3.6631      0.00000
    151       3.8050      0.00000
    152       3.8265      0.00000
    153       3.8898      0.00000
    154       3.9064      0.00000
    155       3.9472      0.00000
    156       3.9926      0.00000
    157       4.0081      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0765      1.00000
      2     -21.7091      1.00000
      3     -21.5893      1.00000
      4     -21.1129      1.00000
      5     -21.0674      1.00000
      6     -20.5806      1.00000
      7     -20.4700      1.00000
      8     -20.3539      1.00000
      9     -19.8061      1.00000
     10     -19.8044      1.00000
     11     -19.4397      1.00000
     12     -19.4055      1.00000
     13     -18.7311      1.00000
     14     -18.7293      1.00000
     15     -18.3756      1.00000
     16     -18.3343      1.00000
     17     -18.1924      1.00000
     18     -17.4324      1.00000
     19     -17.3563      1.00000
     20     -17.3519      1.00000
     21     -17.2803      1.00000
     22     -16.8860      1.00000
     23     -16.8253      1.00000
     24     -16.6846      1.00000
     25     -15.7434      1.00000
     26     -15.6552      1.00000
     27     -15.3214      1.00000
     28     -15.3135      1.00000
     29     -15.0205      1.00000
     30     -14.6107      1.00000
     31     -14.5622      1.00000
     32     -14.3264      1.00000
     33     -14.2544      1.00000
     34     -13.8987      1.00000
     35     -13.8929      1.00000
     36     -12.8935      1.00000
     37     -12.8677      1.00000
     38     -12.7433      1.00000
     39     -12.7431      1.00000
     40     -12.4500      1.00000
     41     -12.4388      1.00000
     42     -12.0872      1.00000
     43     -12.0391      1.00000
     44     -11.3695      1.00000
     45     -11.3649      1.00000
     46     -11.3020      1.00000
     47     -10.6967      1.00000
     48     -10.6606      1.00000
     49     -10.3852      1.00000
     50     -10.3398      1.00000
     51     -10.3199      1.00000
     52     -10.2437      1.00000
     53     -10.2233      1.00000
     54     -10.1774      1.00000
     55     -10.1048      1.00000
     56      -9.8166      1.00000
     57      -9.6250      1.00000
     58      -9.3809      1.00000
     59      -9.2729      1.00000
     60      -9.1769      1.00000
     61      -9.1507      1.00000
     62      -9.1353      1.00000
     63      -9.1021      1.00000
     64      -9.0878      1.00000
     65      -9.0332      1.00000
     66      -8.9195      1.00000
     67      -8.8727      1.00000
     68      -8.8625      1.00000
     69      -8.5946      1.00000
     70      -8.5776      1.00000
     71      -8.5093      1.00000
     72      -8.3148      1.00000
     73      -8.2553      1.00000
     74      -7.9342      1.00000
     75      -7.9095      1.00000
     76      -7.6916      1.00000
     77      -7.6279      1.00000
     78      -7.5977      1.00000
     79      -7.5535      1.00000
     80      -7.4387      1.00000
     81      -7.4211      1.00000
     82      -7.2236      1.00000
     83      -7.1390      1.00000
     84      -6.6696      1.00000
     85      -6.6459      1.00000
     86      -6.5366      1.00000
     87      -6.5132      1.00000
     88      -6.1472      1.00000
     89      -6.1111      1.00000
     90      -5.9926      1.00000
     91      -5.9454      1.00000
     92      -5.9329      1.00000
     93      -5.4806      1.00000
     94      -5.2998      1.00000
     95      -5.1731      1.00000
     96      -5.0385      1.00000
     97      -4.8981      1.00000
     98      -4.5848      1.00000
     99      -4.5623      1.00000
    100      -4.4080      1.00000
    101      -4.2542      1.00000
    102      -4.1301      1.00000
    103      -3.5557      1.00000
    104      -3.3853      1.00000
    105      -2.9708      1.00000
    106      -2.4812      0.00000
    107      -1.8896      0.00000
    108      -1.0158      0.00000
    109      -0.9541      0.00000
    110      -0.9348      0.00000
    111      -0.6527      0.00000
    112      -0.6499      0.00000
    113      -0.5500      0.00000
    114      -0.5163      0.00000
    115       0.4408      0.00000
    116       0.4634      0.00000
    117       0.5511      0.00000
    118       0.8584      0.00000
    119       1.1323      0.00000
    120       1.1593      0.00000
    121       1.2084      0.00000
    122       1.3505      0.00000
    123       1.6608      0.00000
    124       1.7377      0.00000
    125       1.7899      0.00000
    126       1.8723      0.00000
    127       1.9884      0.00000
    128       2.0728      0.00000
    129       2.1285      0.00000
    130       2.2447      0.00000
    131       2.3035      0.00000
    132       2.3350      0.00000
    133       2.5431      0.00000
    134       2.6677      0.00000
    135       2.7807      0.00000
    136       2.7971      0.00000
    137       2.8382      0.00000
    138       2.8696      0.00000
    139       2.8949      0.00000
    140       3.0432      0.00000
    141       3.0694      0.00000
    142       3.1503      0.00000
    143       3.2459      0.00000
    144       3.2835      0.00000
    145       3.4296      0.00000
    146       3.4442      0.00000
    147       3.5303      0.00000
    148       3.6004      0.00000
    149       3.6397      0.00000
    150       3.7791      0.00000
    151       3.8221      0.00000
    152       3.8451      0.00000
    153       3.8764      0.00000
    154       4.0130      0.00000
    155       4.0219      0.00000
    156       4.0616      0.00000
    157       4.1156      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0055      1.00000
      2     -21.8135      1.00000
      3     -21.6641      1.00000
      4     -21.1283      1.00000
      5     -20.7795      1.00000
      6     -20.7360      1.00000
      7     -20.2350      1.00000
      8     -20.1913      1.00000
      9     -20.0017      1.00000
     10     -19.9934      1.00000
     11     -19.7070      1.00000
     12     -19.5909      1.00000
     13     -18.6379      1.00000
     14     -18.5166      1.00000
     15     -18.0995      1.00000
     16     -18.0475      1.00000
     17     -17.8654      1.00000
     18     -17.8597      1.00000
     19     -17.5649      1.00000
     20     -17.5193      1.00000
     21     -16.9937      1.00000
     22     -16.9695      1.00000
     23     -16.8901      1.00000
     24     -16.8574      1.00000
     25     -15.8400      1.00000
     26     -15.6227      1.00000
     27     -15.5880      1.00000
     28     -15.5759      1.00000
     29     -14.9739      1.00000
     30     -14.2963      1.00000
     31     -14.2550      1.00000
     32     -14.0197      1.00000
     33     -13.7060      1.00000
     34     -13.6913      1.00000
     35     -13.5686      1.00000
     36     -13.5307      1.00000
     37     -13.3541      1.00000
     38     -13.3071      1.00000
     39     -13.0895      1.00000
     40     -12.3730      1.00000
     41     -11.9224      1.00000
     42     -11.8652      1.00000
     43     -11.8284      1.00000
     44     -11.7338      1.00000
     45     -11.4086      1.00000
     46     -11.3952      1.00000
     47     -10.8785      1.00000
     48     -10.8598      1.00000
     49     -10.5596      1.00000
     50     -10.4448      1.00000
     51     -10.2734      1.00000
     52      -9.9898      1.00000
     53      -9.9565      1.00000
     54      -9.8829      1.00000
     55      -9.7658      1.00000
     56      -9.7244      1.00000
     57      -9.7136      1.00000
     58      -9.5356      1.00000
     59      -9.5197      1.00000
     60      -9.5028      1.00000
     61      -9.4872      1.00000
     62      -9.1851      1.00000
     63      -9.1199      1.00000
     64      -8.8147      1.00000
     65      -8.7894      1.00000
     66      -8.7311      1.00000
     67      -8.7309      1.00000
     68      -8.6566      1.00000
     69      -8.4423      1.00000
     70      -8.4336      1.00000
     71      -8.3155      1.00000
     72      -8.2901      1.00000
     73      -8.1997      1.00000
     74      -8.1876      1.00000
     75      -8.1148      1.00000
     76      -8.0605      1.00000
     77      -7.8085      1.00000
     78      -7.7814      1.00000
     79      -7.6740      1.00000
     80      -7.5517      1.00000
     81      -7.3168      1.00000
     82      -7.2754      1.00000
     83      -6.7813      1.00000
     84      -6.6422      1.00000
     85      -6.6286      1.00000
     86      -6.4991      1.00000
     87      -6.3075      1.00000
     88      -6.2213      1.00000
     89      -6.2052      1.00000
     90      -6.0491      1.00000
     91      -5.7626      1.00000
     92      -5.5790      1.00000
     93      -5.5082      1.00000
     94      -5.4311      1.00000
     95      -5.2652      1.00000
     96      -4.9615      1.00000
     97      -4.9606      1.00000
     98      -4.9201      1.00000
     99      -4.6017      1.00000
    100      -4.4108      1.00000
    101      -4.2377      1.00000
    102      -4.2144      1.00000
    103      -3.4869      1.00000
    104      -3.4419      1.00000
    105      -2.7817      1.00000
    106      -2.4781      0.00000
    107      -2.1405      0.00000
    108      -0.9295      0.00000
    109      -0.9187      0.00000
    110      -0.8846      0.00000
    111      -0.8828      0.00000
    112      -0.2283      0.00000
    113      -0.2251      0.00000
    114      -0.0572      0.00000
    115      -0.0428      0.00000
    116       0.2418      0.00000
    117       0.2681      0.00000
    118       0.7790      0.00000
    119       0.8859      0.00000
    120       0.9389      0.00000
    121       1.0723      0.00000
    122       1.3659      0.00000
    123       1.7161      0.00000
    124       1.7464      0.00000
    125       1.8509      0.00000
    126       1.9850      0.00000
    127       1.9853      0.00000
    128       2.1562      0.00000
    129       2.1589      0.00000
    130       2.2758      0.00000
    131       2.4321      0.00000
    132       2.5083      0.00000
    133       2.5583      0.00000
    134       2.8004      0.00000
    135       2.8754      0.00000
    136       2.9924      0.00000
    137       3.0314      0.00000
    138       3.0593      0.00000
    139       3.0764      0.00000
    140       3.0767      0.00000
    141       3.1044      0.00000
    142       3.1859      0.00000
    143       3.2735      0.00000
    144       3.3052      0.00000
    145       3.4315      0.00000
    146       3.4794      0.00000
    147       3.4813      0.00000
    148       3.5108      0.00000
    149       3.5415      0.00000
    150       3.5615      0.00000
    151       3.5748      0.00000
    152       3.6456      0.00000
    153       3.7032      0.00000
    154       3.9041      0.00000
    155       4.0117      0.00000
    156       4.0302      0.00000
    157       4.0537      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1729      1.00000
      2     -21.4064      1.00000
      3     -21.2098      1.00000
      4     -21.2098      1.00000
      5     -21.1300      1.00000
      6     -21.1300      1.00000
      7     -21.1171      1.00000
      8     -19.4356      1.00000
      9     -19.4057      1.00000
     10     -19.4057      1.00000
     11     -19.3323      1.00000
     12     -19.3323      1.00000
     13     -19.3007      1.00000
     14     -18.5048      1.00000
     15     -18.5048      1.00000
     16     -18.4803      1.00000
     17     -18.4482      1.00000
     18     -18.4218      1.00000
     19     -18.4218      1.00000
     20     -16.3944      1.00000
     21     -16.3944      1.00000
     22     -16.3087      1.00000
     23     -16.3087      1.00000
     24     -16.2750      1.00000
     25     -16.2569      1.00000
     26     -15.3818      1.00000
     27     -15.3276      1.00000
     28     -15.3276      1.00000
     29     -15.2936      1.00000
     30     -15.2936      1.00000
     31     -15.2627      1.00000
     32     -13.9819      1.00000
     33     -13.9717      1.00000
     34     -13.9717      1.00000
     35     -13.9687      1.00000
     36     -13.9687      1.00000
     37     -13.9653      1.00000
     38     -11.6736      1.00000
     39     -11.6736      1.00000
     40     -11.6020      1.00000
     41     -11.6020      1.00000
     42     -11.5947      1.00000
     43     -11.5682      1.00000
     44     -11.5288      1.00000
     45     -11.5187      1.00000
     46     -11.4600      1.00000
     47     -11.4600      1.00000
     48     -11.4229      1.00000
     49     -11.4229      1.00000
     50     -10.4149      1.00000
     51     -10.1205      1.00000
     52     -10.1205      1.00000
     53     -10.1165      1.00000
     54     -10.1090      1.00000
     55     -10.1006      1.00000
     56     -10.1006      1.00000
     57      -9.5485      1.00000
     58      -9.2395      1.00000
     59      -9.2395      1.00000
     60      -9.0703      1.00000
     61      -9.0703      1.00000
     62      -9.0560      1.00000
     63      -8.8990      1.00000
     64      -8.8989      1.00000
     65      -8.8673      1.00000
     66      -8.8673      1.00000
     67      -8.8367      1.00000
     68      -8.7808      1.00000
     69      -8.7747      1.00000
     70      -8.7723      1.00000
     71      -8.7723      1.00000
     72      -8.7646      1.00000
     73      -8.7646      1.00000
     74      -8.7383      1.00000
     75      -7.4088      1.00000
     76      -7.4088      1.00000
     77      -7.2196      1.00000
     78      -7.2196      1.00000
     79      -7.2003      1.00000
     80      -7.1905      1.00000
     81      -7.1303      1.00000
     82      -7.1303      1.00000
     83      -7.1126      1.00000
     84      -7.0261      1.00000
     85      -7.0261      1.00000
     86      -6.9572      1.00000
     87      -6.3759      1.00000
     88      -6.3759      1.00000
     89      -6.1652      1.00000
     90      -6.1260      1.00000
     91      -6.1029      1.00000
     92      -6.1029      1.00000
     93      -5.6985      1.00000
     94      -5.6985      1.00000
     95      -4.7203      1.00000
     96      -4.7203      1.00000
     97      -4.6373      1.00000
     98      -4.6373      1.00000
     99      -4.4462      1.00000
    100      -4.1202      1.00000
    101      -4.0970      1.00000
    102      -3.8648      1.00000
    103      -3.8648      1.00000
    104      -3.1873      1.00000
    105      -3.1873      1.00000
    106      -2.5092      0.00000
    107      -1.2977      0.00000
    108      -1.2976      0.00000
    109      -1.2966      0.00000
    110      -1.2849      0.00000
    111      -1.2849      0.00000
    112      -1.2690      0.00000
    113       0.4657      0.00000
    114       0.4756      0.00000
    115       0.4981      0.00000
    116       0.4981      0.00000
    117       0.5492      0.00000
    118       0.5492      0.00000
    119       0.8272      0.00000
    120       1.3972      0.00000
    121       1.3972      0.00000
    122       1.4527      0.00000
    123       1.6154      0.00000
    124       1.9377      0.00000
    125       1.9377      0.00000
    126       1.9610      0.00000
    127       2.1020      0.00000
    128       2.1887      0.00000
    129       2.1887      0.00000
    130       2.2549      0.00000
    131       2.2549      0.00000
    132       2.2583      0.00000
    133       2.3156      0.00000
    134       2.5397      0.00000
    135       2.5397      0.00000
    136       2.5553      0.00000
    137       2.7458      0.00000
    138       2.7458      0.00000
    139       2.7773      0.00000
    140       2.7818      0.00000
    141       2.8998      0.00000
    142       2.9001      0.00000
    143       2.9271      0.00000
    144       2.9273      0.00000
    145       2.9282      0.00000
    146       3.0348      0.00000
    147       3.4600      0.00000
    148       3.6266      0.00000
    149       3.6267      0.00000
    150       3.9400      0.00000
    151       3.9401      0.00000
    152       3.9472      0.00000
    153       4.0143      0.00000
    154       4.0144      0.00000
    155       4.0301      0.00000
    156       4.0968      0.00000
    157       4.2813      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1393      1.00000
      2     -21.5819      1.00000
      3     -21.3543      1.00000
      4     -21.3234      1.00000
      5     -21.0162      1.00000
      6     -20.9426      1.00000
      7     -20.7612      1.00000
      8     -19.9125      1.00000
      9     -19.8434      1.00000
     10     -19.3362      1.00000
     11     -19.3323      1.00000
     12     -19.1390      1.00000
     13     -18.8286      1.00000
     14     -18.7893      1.00000
     15     -18.7789      1.00000
     16     -18.7507      1.00000
     17     -18.0836      1.00000
     18     -18.0806      1.00000
     19     -17.7448      1.00000
     20     -16.8310      1.00000
     21     -16.7701      1.00000
     22     -16.6675      1.00000
     23     -16.6527      1.00000
     24     -16.2105      1.00000
     25     -16.1923      1.00000
     26     -15.3492      1.00000
     27     -15.3348      1.00000
     28     -15.0102      1.00000
     29     -14.9646      1.00000
     30     -14.9276      1.00000
     31     -14.8204      1.00000
     32     -14.7913      1.00000
     33     -14.4302      1.00000
     34     -14.4278      1.00000
     35     -13.4621      1.00000
     36     -13.4580      1.00000
     37     -12.9722      1.00000
     38     -12.3628      1.00000
     39     -12.3340      1.00000
     40     -12.1999      1.00000
     41     -12.1685      1.00000
     42     -11.8476      1.00000
     43     -11.8337      1.00000
     44     -11.4715      1.00000
     45     -11.4151      1.00000
     46     -10.9805      1.00000
     47     -10.9616      1.00000
     48     -10.7696      1.00000
     49     -10.7343      1.00000
     50     -10.6589      1.00000
     51     -10.6445      1.00000
     52     -10.3719      1.00000
     53      -9.8994      1.00000
     54      -9.8989      1.00000
     55      -9.8247      1.00000
     56      -9.6932      1.00000
     57      -9.4660      1.00000
     58      -9.4270      1.00000
     59      -9.3753      1.00000
     60      -9.3608      1.00000
     61      -9.3083      1.00000
     62      -9.2947      1.00000
     63      -9.0631      1.00000
     64      -9.0298      1.00000
     65      -8.9995      1.00000
     66      -8.9731      1.00000
     67      -8.8765      1.00000
     68      -8.8400      1.00000
     69      -8.8296      1.00000
     70      -8.6557      1.00000
     71      -8.6035      1.00000
     72      -8.3578      1.00000
     73      -8.3190      1.00000
     74      -7.8554      1.00000
     75      -7.8064      1.00000
     76      -7.6785      1.00000
     77      -7.5914      1.00000
     78      -7.5123      1.00000
     79      -7.4774      1.00000
     80      -7.2158      1.00000
     81      -7.0816      1.00000
     82      -7.0576      1.00000
     83      -7.0465      1.00000
     84      -6.9301      1.00000
     85      -6.7502      1.00000
     86      -6.6254      1.00000
     87      -6.5627      1.00000
     88      -6.4605      1.00000
     89      -6.3939      1.00000
     90      -5.8809      1.00000
     91      -5.8611      1.00000
     92      -5.8388      1.00000
     93      -5.7801      1.00000
     94      -5.5797      1.00000
     95      -4.9352      1.00000
     96      -4.9350      1.00000
     97      -4.5785      1.00000
     98      -4.5461      1.00000
     99      -4.4319      1.00000
    100      -4.4006      1.00000
    101      -4.2234      1.00000
    102      -3.9504      1.00000
    103      -3.6944      1.00000
    104      -3.2802      1.00000
    105      -3.1354      1.00000
    106      -2.4899      0.00000
    107      -1.4761      0.00000
    108      -1.4461      0.00000
    109      -1.0493      0.00000
    110      -1.0434      0.00000
    111      -1.0051      0.00000
    112      -1.0011      0.00000
    113      -0.3301      0.00000
    114       0.0345      0.00000
    115       0.0666      0.00000
    116       0.8367      0.00000
    117       0.9529      0.00000
    118       0.9923      0.00000
    119       1.2643      0.00000
    120       1.2696      0.00000
    121       1.3511      0.00000
    122       1.4612      0.00000
    123       1.4767      0.00000
    124       1.5695      0.00000
    125       1.6639      0.00000
    126       1.7670      0.00000
    127       2.0434      0.00000
    128       2.0586      0.00000
    129       2.1187      0.00000
    130       2.1334      0.00000
    131       2.3885      0.00000
    132       2.4111      0.00000
    133       2.4374      0.00000
    134       2.4424      0.00000
    135       2.5906      0.00000
    136       2.6983      0.00000
    137       2.7043      0.00000
    138       2.8493      0.00000
    139       2.9248      0.00000
    140       2.9423      0.00000
    141       3.0090      0.00000
    142       3.0932      0.00000
    143       3.1653      0.00000
    144       3.2233      0.00000
    145       3.2299      0.00000
    146       3.2425      0.00000
    147       3.4769      0.00000
    148       3.4867      0.00000
    149       3.4896      0.00000
    150       3.6562      0.00000
    151       3.7194      0.00000
    152       3.7974      0.00000
    153       3.9837      0.00000
    154       4.0244      0.00000
    155       4.1317      0.00000
    156       4.1453      0.00000
    157       4.2580      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0508      1.00000
      2     -21.7959      1.00000
      3     -21.4412      1.00000
      4     -21.3963      1.00000
      5     -20.7228      1.00000
      6     -20.6488      1.00000
      7     -20.3499      1.00000
      8     -20.2934      1.00000
      9     -20.2805      1.00000
     10     -19.7509      1.00000
     11     -19.2416      1.00000
     12     -19.2302      1.00000
     13     -19.0221      1.00000
     14     -19.0161      1.00000
     15     -18.1999      1.00000
     16     -18.1279      1.00000
     17     -17.6452      1.00000
     18     -17.6432      1.00000
     19     -17.5179      1.00000
     20     -17.4476      1.00000
     21     -17.1608      1.00000
     22     -17.1529      1.00000
     23     -17.0671      1.00000
     24     -16.2078      1.00000
     25     -16.1889      1.00000
     26     -15.6975      1.00000
     27     -15.1500      1.00000
     28     -15.1392      1.00000
     29     -14.8292      1.00000
     30     -14.8215      1.00000
     31     -14.6079      1.00000
     32     -14.5681      1.00000
     33     -14.0336      1.00000
     34     -13.9837      1.00000
     35     -13.1839      1.00000
     36     -13.1396      1.00000
     37     -12.9193      1.00000
     38     -12.9081      1.00000
     39     -12.7247      1.00000
     40     -12.6959      1.00000
     41     -12.3485      1.00000
     42     -12.3416      1.00000
     43     -11.9362      1.00000
     44     -11.3355      1.00000
     45     -11.2757      1.00000
     46     -11.0417      1.00000
     47     -11.0199      1.00000
     48     -10.8778      1.00000
     49     -10.4227      1.00000
     50     -10.3875      1.00000
     51     -10.3055      1.00000
     52     -10.0863      1.00000
     53     -10.0550      1.00000
     54      -9.8897      1.00000
     55      -9.8813      1.00000
     56      -9.8369      1.00000
     57      -9.5287      1.00000
     58      -9.5278      1.00000
     59      -9.4813      1.00000
     60      -9.4145      1.00000
     61      -9.4118      1.00000
     62      -9.3928      1.00000
     63      -9.0963      1.00000
     64      -9.0810      1.00000
     65      -9.0445      1.00000
     66      -8.7549      1.00000
     67      -8.6877      1.00000
     68      -8.6488      1.00000
     69      -8.5503      1.00000
     70      -8.3203      1.00000
     71      -8.3005      1.00000
     72      -8.1329      1.00000
     73      -8.1293      1.00000
     74      -8.0884      1.00000
     75      -8.0617      1.00000
     76      -7.9858      1.00000
     77      -7.9642      1.00000
     78      -7.9551      1.00000
     79      -7.5405      1.00000
     80      -7.2210      1.00000
     81      -7.1580      1.00000
     82      -7.0474      1.00000
     83      -6.9555      1.00000
     84      -6.9511      1.00000
     85      -6.7290      1.00000
     86      -6.7067      1.00000
     87      -6.3546      1.00000
     88      -6.2989      1.00000
     89      -6.1332      1.00000
     90      -6.0065      1.00000
     91      -5.8181      1.00000
     92      -5.5374      1.00000
     93      -5.4854      1.00000
     94      -5.3144      1.00000
     95      -5.2437      1.00000
     96      -5.0538      1.00000
     97      -4.9481      1.00000
     98      -4.9174      1.00000
     99      -4.4989      1.00000
    100      -4.3995      1.00000
    101      -4.2352      1.00000
    102      -4.0508      1.00000
    103      -3.5358      1.00000
    104      -3.3977      1.00000
    105      -3.0673      1.00000
    106      -2.4742      0.00000
    107      -1.5737      0.00000
    108      -1.5315      0.00000
    109      -0.8486      0.00000
    110      -0.7464      0.00000
    111      -0.7285      0.00000
    112      -0.3865      0.00000
    113      -0.3564      0.00000
    114      -0.3474      0.00000
    115      -0.3297      0.00000
    116       0.4500      0.00000
    117       0.4857      0.00000
    118       0.8682      0.00000
    119       1.2036      0.00000
    120       1.3062      0.00000
    121       1.4072      0.00000
    122       1.4521      0.00000
    123       1.5748      0.00000
    124       1.7646      0.00000
    125       1.7981      0.00000
    126       1.8398      0.00000
    127       1.8479      0.00000
    128       1.9888      0.00000
    129       2.0772      0.00000
    130       2.1972      0.00000
    131       2.3075      0.00000
    132       2.4746      0.00000
    133       2.5326      0.00000
    134       2.5878      0.00000
    135       2.6088      0.00000
    136       2.6458      0.00000
    137       2.8055      0.00000
    138       2.9693      0.00000
    139       2.9906      0.00000
    140       3.0836      0.00000
    141       3.1477      0.00000
    142       3.3216      0.00000
    143       3.3475      0.00000
    144       3.4747      0.00000
    145       3.5304      0.00000
    146       3.5590      0.00000
    147       3.6143      0.00000
    148       3.6252      0.00000
    149       3.6525      0.00000
    150       3.6550      0.00000
    151       3.8055      0.00000
    152       3.8277      0.00000
    153       3.8922      0.00000
    154       3.9078      0.00000
    155       3.9479      0.00000
    156       3.9922      0.00000
    157       4.0093      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0765      1.00000
      2     -21.7091      1.00000
      3     -21.5893      1.00000
      4     -21.1129      1.00000
      5     -21.0674      1.00000
      6     -20.5806      1.00000
      7     -20.4700      1.00000
      8     -20.3539      1.00000
      9     -19.8061      1.00000
     10     -19.8044      1.00000
     11     -19.4397      1.00000
     12     -19.4055      1.00000
     13     -18.7311      1.00000
     14     -18.7293      1.00000
     15     -18.3756      1.00000
     16     -18.3343      1.00000
     17     -18.1924      1.00000
     18     -17.4324      1.00000
     19     -17.3563      1.00000
     20     -17.3519      1.00000
     21     -17.2803      1.00000
     22     -16.8860      1.00000
     23     -16.8253      1.00000
     24     -16.6846      1.00000
     25     -15.7434      1.00000
     26     -15.6552      1.00000
     27     -15.3214      1.00000
     28     -15.3135      1.00000
     29     -15.0205      1.00000
     30     -14.6107      1.00000
     31     -14.5622      1.00000
     32     -14.3264      1.00000
     33     -14.2544      1.00000
     34     -13.8987      1.00000
     35     -13.8929      1.00000
     36     -12.8935      1.00000
     37     -12.8677      1.00000
     38     -12.7433      1.00000
     39     -12.7431      1.00000
     40     -12.4500      1.00000
     41     -12.4388      1.00000
     42     -12.0872      1.00000
     43     -12.0391      1.00000
     44     -11.3695      1.00000
     45     -11.3649      1.00000
     46     -11.3020      1.00000
     47     -10.6967      1.00000
     48     -10.6606      1.00000
     49     -10.3852      1.00000
     50     -10.3398      1.00000
     51     -10.3199      1.00000
     52     -10.2437      1.00000
     53     -10.2233      1.00000
     54     -10.1774      1.00000
     55     -10.1048      1.00000
     56      -9.8166      1.00000
     57      -9.6250      1.00000
     58      -9.3809      1.00000
     59      -9.2729      1.00000
     60      -9.1769      1.00000
     61      -9.1507      1.00000
     62      -9.1353      1.00000
     63      -9.1021      1.00000
     64      -9.0878      1.00000
     65      -9.0331      1.00000
     66      -8.9195      1.00000
     67      -8.8727      1.00000
     68      -8.8625      1.00000
     69      -8.5946      1.00000
     70      -8.5776      1.00000
     71      -8.5093      1.00000
     72      -8.3148      1.00000
     73      -8.2553      1.00000
     74      -7.9342      1.00000
     75      -7.9095      1.00000
     76      -7.6916      1.00000
     77      -7.6279      1.00000
     78      -7.5977      1.00000
     79      -7.5535      1.00000
     80      -7.4387      1.00000
     81      -7.4211      1.00000
     82      -7.2236      1.00000
     83      -7.1390      1.00000
     84      -6.6696      1.00000
     85      -6.6459      1.00000
     86      -6.5366      1.00000
     87      -6.5132      1.00000
     88      -6.1472      1.00000
     89      -6.1111      1.00000
     90      -5.9926      1.00000
     91      -5.9454      1.00000
     92      -5.9329      1.00000
     93      -5.4806      1.00000
     94      -5.2998      1.00000
     95      -5.1731      1.00000
     96      -5.0385      1.00000
     97      -4.8981      1.00000
     98      -4.5848      1.00000
     99      -4.5623      1.00000
    100      -4.4080      1.00000
    101      -4.2541      1.00000
    102      -4.1301      1.00000
    103      -3.5557      1.00000
    104      -3.3853      1.00000
    105      -2.9708      1.00000
    106      -2.4811      0.00000
    107      -1.8896      0.00000
    108      -1.0158      0.00000
    109      -0.9541      0.00000
    110      -0.9348      0.00000
    111      -0.6527      0.00000
    112      -0.6499      0.00000
    113      -0.5500      0.00000
    114      -0.5163      0.00000
    115       0.4408      0.00000
    116       0.4634      0.00000
    117       0.5511      0.00000
    118       0.8597      0.00000
    119       1.1326      0.00000
    120       1.1594      0.00000
    121       1.2094      0.00000
    122       1.3514      0.00000
    123       1.6625      0.00000
    124       1.7387      0.00000
    125       1.7831      0.00000
    126       1.8728      0.00000
    127       1.9884      0.00000
    128       2.0730      0.00000
    129       2.1305      0.00000
    130       2.2394      0.00000
    131       2.2954      0.00000
    132       2.3357      0.00000
    133       2.5413      0.00000
    134       2.6686      0.00000
    135       2.7809      0.00000
    136       2.7953      0.00000
    137       2.8382      0.00000
    138       2.8713      0.00000
    139       2.8949      0.00000
    140       3.0386      0.00000
    141       3.0624      0.00000
    142       3.1457      0.00000
    143       3.2433      0.00000
    144       3.2793      0.00000
    145       3.4303      0.00000
    146       3.4440      0.00000
    147       3.5301      0.00000
    148       3.5998      0.00000
    149       3.6418      0.00000
    150       3.7783      0.00000
    151       3.8186      0.00000
    152       3.8440      0.00000
    153       3.8682      0.00000
    154       4.0037      0.00000
    155       4.0170      0.00000
    156       4.0608      0.00000
    157       4.1100      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0055      1.00000
      2     -21.8135      1.00000
      3     -21.6641      1.00000
      4     -21.1283      1.00000
      5     -20.7794      1.00000
      6     -20.7359      1.00000
      7     -20.2350      1.00000
      8     -20.1912      1.00000
      9     -20.0017      1.00000
     10     -19.9934      1.00000
     11     -19.7070      1.00000
     12     -19.5909      1.00000
     13     -18.6379      1.00000
     14     -18.5166      1.00000
     15     -18.0995      1.00000
     16     -18.0475      1.00000
     17     -17.8654      1.00000
     18     -17.8597      1.00000
     19     -17.5649      1.00000
     20     -17.5193      1.00000
     21     -16.9937      1.00000
     22     -16.9695      1.00000
     23     -16.8901      1.00000
     24     -16.8574      1.00000
     25     -15.8400      1.00000
     26     -15.6227      1.00000
     27     -15.5880      1.00000
     28     -15.5759      1.00000
     29     -14.9739      1.00000
     30     -14.2963      1.00000
     31     -14.2550      1.00000
     32     -14.0197      1.00000
     33     -13.7060      1.00000
     34     -13.6913      1.00000
     35     -13.5686      1.00000
     36     -13.5307      1.00000
     37     -13.3541      1.00000
     38     -13.3071      1.00000
     39     -13.0895      1.00000
     40     -12.3730      1.00000
     41     -11.9224      1.00000
     42     -11.8652      1.00000
     43     -11.8284      1.00000
     44     -11.7338      1.00000
     45     -11.4086      1.00000
     46     -11.3952      1.00000
     47     -10.8785      1.00000
     48     -10.8598      1.00000
     49     -10.5596      1.00000
     50     -10.4448      1.00000
     51     -10.2734      1.00000
     52      -9.9898      1.00000
     53      -9.9565      1.00000
     54      -9.8829      1.00000
     55      -9.7658      1.00000
     56      -9.7244      1.00000
     57      -9.7136      1.00000
     58      -9.5356      1.00000
     59      -9.5197      1.00000
     60      -9.5028      1.00000
     61      -9.4872      1.00000
     62      -9.1851      1.00000
     63      -9.1199      1.00000
     64      -8.8147      1.00000
     65      -8.7894      1.00000
     66      -8.7311      1.00000
     67      -8.7309      1.00000
     68      -8.6566      1.00000
     69      -8.4423      1.00000
     70      -8.4336      1.00000
     71      -8.3155      1.00000
     72      -8.2901      1.00000
     73      -8.1997      1.00000
     74      -8.1876      1.00000
     75      -8.1148      1.00000
     76      -8.0605      1.00000
     77      -7.8085      1.00000
     78      -7.7814      1.00000
     79      -7.6740      1.00000
     80      -7.5517      1.00000
     81      -7.3168      1.00000
     82      -7.2754      1.00000
     83      -6.7813      1.00000
     84      -6.6422      1.00000
     85      -6.6286      1.00000
     86      -6.4991      1.00000
     87      -6.3075      1.00000
     88      -6.2213      1.00000
     89      -6.2052      1.00000
     90      -6.0491      1.00000
     91      -5.7626      1.00000
     92      -5.5790      1.00000
     93      -5.5082      1.00000
     94      -5.4311      1.00000
     95      -5.2652      1.00000
     96      -4.9615      1.00000
     97      -4.9606      1.00000
     98      -4.9201      1.00000
     99      -4.6017      1.00000
    100      -4.4109      1.00000
    101      -4.2377      1.00000
    102      -4.2144      1.00000
    103      -3.4869      1.00000
    104      -3.4419      1.00000
    105      -2.7817      1.00000
    106      -2.4781      0.00000
    107      -2.1405      0.00000
    108      -0.9295      0.00000
    109      -0.9187      0.00000
    110      -0.8846      0.00000
    111      -0.8828      0.00000
    112      -0.2283      0.00000
    113      -0.2251      0.00000
    114      -0.0572      0.00000
    115      -0.0428      0.00000
    116       0.2418      0.00000
    117       0.2681      0.00000
    118       0.7792      0.00000
    119       0.8860      0.00000
    120       0.9401      0.00000
    121       1.0736      0.00000
    122       1.3668      0.00000
    123       1.7173      0.00000
    124       1.7480      0.00000
    125       1.8519      0.00000
    126       1.9776      0.00000
    127       1.9796      0.00000
    128       2.1558      0.00000
    129       2.1596      0.00000
    130       2.2689      0.00000
    131       2.4322      0.00000
    132       2.5085      0.00000
    133       2.5584      0.00000
    134       2.8008      0.00000
    135       2.8752      0.00000
    136       2.9889      0.00000
    137       3.0278      0.00000
    138       3.0548      0.00000
    139       3.0743      0.00000
    140       3.0764      0.00000
    141       3.1046      0.00000
    142       3.1848      0.00000
    143       3.2755      0.00000
    144       3.3020      0.00000
    145       3.4326      0.00000
    146       3.4790      0.00000
    147       3.4825      0.00000
    148       3.5109      0.00000
    149       3.5361      0.00000
    150       3.5535      0.00000
    151       3.5747      0.00000
    152       3.6440      0.00000
    153       3.7028      0.00000
    154       3.9025      0.00000
    155       4.0130      0.00000
    156       4.0290      0.00000
    157       4.0553      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8234   -2.8513   -2.1985    2.8616   -0.6730   16.9830    0.1591    0.1478    0.2220   -0.3698
x    -3.1640    0.1291   -0.1197    0.0292    0.0253   -2.9490   -0.0440   -0.0208    0.0236   -0.0086
x    -0.0957   -0.0038    0.0000   -0.0009    0.0024   -0.0239    0.0006   -0.0005    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8234    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0012    0.0008    0.0000   -0.0957   -0.0191    0.0589   -0.0339
y     0.0968   -3.1640   -0.4056    0.0492   -1.3166   -0.4596
z   201.8234    1.1708    0.0636    0.0345    0.0146    0.0803   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1111   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0015    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1407
z    -0.2812    0.0149    0.0348    0.0828   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5077   -3.7592    5.6919   -1.8989   16.9599    1.7903   -0.4604   -0.2013    0.1668
x    -2.7708    0.0345   -0.0401    0.0173    0.0204   -2.2382   -0.0327   -0.0166    0.0239   -0.0100
x    -0.0861   -0.0034    0.0000   -0.0007    0.0022   -0.0358    0.0010   -0.0006    0.0002    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0001    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8184    6.8684   -4.6048    2.5412   16.9599    0.5532   -0.0963   -0.0421    0.0516
y    -2.7707   -0.0462    0.0325   -0.0317    0.0399   -2.2382   -0.0640    0.0304   -0.0194    0.0134
y    -0.0861   -0.0010    0.0000   -0.0001    0.0007   -0.0358   -0.0013    0.0005   -0.0003    0.0003
y    -0.0059    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2922  192.4857 -174.8137  155.8315 -137.9423  121.8921 -107.2164   93.1164  -79.1691
z    65.5609  -52.8901   41.7848  -32.5972   25.3067  -19.6165   15.1352  -11.5316    8.5986   -6.2338
z     4.3800   -2.9749    1.9349   -1.1678    0.5960   -0.1696   -0.1370    0.3382   -0.4505    0.4971
z    -0.5035    0.4907   -0.4696    0.4423   -0.4066    0.3616   -0.3103    0.2585   -0.2118    0.1735
z    -0.1436    0.1198   -0.1000    0.0828   -0.0683    0.0567   -0.0478    0.0411   -0.0355    0.0305
z    -0.0257    0.0215   -0.0181    0.0153   -0.0128    0.0105   -0.0083    0.0062   -0.0045    0.0033
z    -0.0023    0.0014   -0.0006   -0.0001    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0003   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.962   0.000   0.000   0.000   0.000   0.196   0.000   0.000
  0.000 -10.990   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.008   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.990   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.962   0.000   0.000   0.000
  0.196   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.196   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.962   0.000   0.000   0.000   0.000   0.196   0.000   0.000
  0.000 -10.990   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.008   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.990   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.962   0.000   0.000   0.000
  0.196   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.196   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.829   0.000  -0.002   0.000   0.013   0.180   0.000   0.001   0.000  -0.005  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.897   0.000  -0.031   0.000   0.000   0.126   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.897   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.250   0.039   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.135   0.000   0.000   0.000  -0.012   0.000   0.077   0.000
  0.013   0.000  -0.001   0.000   1.822  -0.005   0.000   0.000   0.000   0.183  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.180   0.000   0.001   0.000  -0.005   0.070   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.126   0.000   0.015   0.000   0.000   0.347   0.000  -0.007   0.000   0.000   0.000  -0.146   0.000   0.005   0.009
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.157   0.000   0.000   0.132  -0.143   0.000  -0.083   0.000   0.000
  0.000   0.015   0.000   0.135   0.000   0.000  -0.007   0.000   0.343   0.000   0.000   0.000   0.005   0.000  -0.143   0.000
 -0.005   0.000   0.000   0.000   0.183   0.002   0.000   0.000   0.000   0.069   0.001   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.250   0.000  -0.005   0.002   0.000   0.132   0.000   0.001   0.478  -0.282   0.000  -0.150   0.000   0.000
 -0.001   0.000   0.039   0.000   0.000   0.000   0.000  -0.143   0.000   0.000  -0.282   0.237   0.000   0.119   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.146   0.000   0.005   0.000   0.000   0.000   0.077   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.083   0.000   0.000  -0.150   0.119   0.000   0.064   0.000   0.000
  0.000  -0.012   0.000   0.077   0.000   0.000   0.005   0.000  -0.143   0.000   0.000   0.000  -0.004   0.000   0.074   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.244   0.154   8.251   8.649
  2        0.863   1.782   0.000   2.645
  3        0.863   1.781   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.782   0.000   2.645
  7        0.863   1.781   0.000   2.644
  8        0.862   1.788   0.000   2.650
  9        0.859   1.757   0.000   2.616
 10        0.862   1.787   0.000   2.649
 11        0.863   1.781   0.000   2.644
 12        0.863   1.781   0.000   2.644
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.621
 15        0.859   1.761   0.000   2.620
 16        0.863   1.782   0.000   2.644
 17        0.863   1.782   0.000   2.645
 18        0.863   1.782   0.000   2.645
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.652
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.646
 23        0.863   1.778   0.000   2.641
 24        0.863   1.782   0.000   2.645
 25        0.863   1.782   0.000   2.645
 26        0.863   1.782   0.000   2.645
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.652
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.645
 31        0.863   1.782   0.000   2.645
 32        0.863   1.782   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.621
 35        0.863   1.782   0.000   2.645
 36        0.863   1.781   0.000   2.644
 37        0.863   1.781   0.000   2.644
 38        0.862   1.787   0.000   2.649
 39        0.859   1.757   0.000   2.616
 40        0.862   1.788   0.000   2.650
 41        0.863   1.781   0.000   2.644
 42        0.863   1.782   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.781   0.000   2.643
 46        0.863   1.782   0.000   2.645
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.863   1.782   0.000   2.645
 50        0.863   1.778   0.000   2.641
 51        0.863   1.783   0.000   2.646
------------------------------------------------
tot       43.365  89.145   8.251 140.762
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.69: CPU time   19.40
    FORLOC:  VPU time    0.99: CPU time    0.98
    FORNL :  VPU time  269.01: CPU time   67.93
    STRESS:  VPU time  809.76: CPU time  205.38
    FORCOR:  VPU time    7.43: CPU time    7.44
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.16: CPU time    0.16
 d Force = 0.6759415E-03[-0.316E-03, 0.167E-02]  d Energy = 0.9072759E-03-0.231E-03
 d Force =-0.7068133E+01[-0.707E+01,-0.707E+01]  d Ewald  = 0.5346916E+02-0.605E+02


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458059 eV

  energy  without entropy=     -462.458059  energy(sigma->0) =     -462.458059
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40854.11  40854.11 -47697.16      0.00      0.00      0.00
  Hartree  40310.80  40310.80 -39686.87      0.00      0.00      0.00
  E(xc)     -773.50   -773.50   -801.58      0.00      0.00      0.00
  Local   -83435.72 -83435.72  84704.40      0.00      0.00      0.00
  n-local   -221.27   -221.10   -215.21     -0.13      0.00      0.00
  augment     20.46     20.47     22.30      0.00      0.00      0.00
  Kinetic   3150.12   3153.61   3580.84     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.50     -0.50     -0.63      0.00      0.00      0.00
  in kB       -0.31     -0.31     -0.39      0.00      0.00      0.00
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.361020335  0.000001549  0.000000000     0.080899465  0.046707384  0.000000000
    -6.180515476 10.704953904  0.000000000    -0.000000012  0.093414688  0.000000000
     0.000000000  0.000000000 19.936357533     0.000000000  0.000000000  0.050159614

  length of vectors
    12.361020335 12.361019765 19.936357533     0.093414684  0.093414688  0.050159614


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.806E-06 0.373E-06 -.109E+04   0.322E-05 -.175E-04 0.109E+04   -.261E-21 0.629E-22 0.145E+00   0.211E-08 0.159E-08 -.525E-02
   0.119E+01 0.869E+01 0.119E+02   -.121E+01 -.873E+01 -.119E+02   -.165E-02 0.662E-01 0.138E-02   0.167E-02 -.272E-03 0.119E-02
   0.125E+02 0.157E+02 0.178E+02   -.126E+02 -.159E+02 -.177E+02   0.385E-01 0.131E+00 -.342E-01   0.893E-04 0.246E-02 0.216E-02
   0.199E+02 0.299E+01 0.178E+02   -.201E+02 -.295E+01 -.177E+02   0.132E+00 -.319E-01 -.342E-01   0.217E-02 -.115E-02 0.216E-02
   0.812E+01 -.332E+01 0.119E+02   -.817E+01 0.331E+01 -.119E+02   0.565E-01 -.345E-01 0.138E-02   0.602E-03 0.158E-02 0.120E-02
   -.233E-04 0.414E-04 0.963E+01   0.111E-03 -.651E-04 -.964E+01   0.173E-17 0.254E-27 0.153E-01   0.274E-08 -.504E-05 0.106E-02
   -.119E+01 0.869E+01 0.119E+02   0.121E+01 -.873E+01 -.119E+02   0.165E-02 0.662E-01 0.138E-02   -.167E-02 -.272E-03 0.119E-02
   -.442E-04 0.320E+02 0.274E+02   0.108E-03 -.327E+02 -.276E+02   -.349E-06 0.704E+00 0.194E+00   -.913E-07 -.110E-02 0.368E-02
   0.426E+02 0.246E+02 0.681E+02   -.437E+02 -.252E+02 -.700E+02   0.109E+01 0.631E+00 0.186E+01   -.206E-02 -.119E-02 0.616E-02
   0.277E+02 -.160E+02 0.274E+02   -.283E+02 0.163E+02 -.276E+02   0.610E+00 -.352E+00 0.194E+00   -.958E-03 0.547E-03 0.368E-02
   0.693E+01 -.538E+01 0.119E+02   -.696E+01 0.542E+01 -.119E+02   0.582E-01 -.317E-01 0.138E-02   -.107E-02 -.132E-02 0.119E-02
   -.745E+00 -.430E+00 0.110E+02   0.730E+00 0.422E+00 -.110E+02   0.217E-01 0.125E-01 0.655E-02   0.841E-03 0.485E-03 0.104E-02
   -.125E+02 0.157E+02 0.178E+02   0.126E+02 -.159E+02 -.177E+02   -.385E-01 0.131E+00 -.342E-01   -.893E-04 0.246E-02 0.216E-02
   -.426E+02 0.246E+02 0.681E+02   0.437E+02 -.252E+02 -.700E+02   -.109E+01 0.631E+00 0.186E+01   0.206E-02 -.119E-02 0.616E-02
   0.920E-05 -.492E+02 0.681E+02   0.616E-04 0.504E+02 -.700E+02   0.626E-06 -.126E+01 0.186E+01   0.606E-07 0.237E-02 0.616E-02
   0.735E+01 -.187E+02 0.178E+02   -.747E+01 0.188E+02 -.177E+02   0.938E-01 -.987E-01 -.342E-01   0.208E-02 -.131E-02 0.216E-02
   -.776E-04 -.552E+01 0.103E+02   0.122E-04 0.555E+01 -.103E+02   0.883E-08 -.178E-01 -.745E-02   -.401E-07 0.290E-03 0.112E-02
   -.478E+01 0.276E+01 0.103E+02   0.481E+01 -.278E+01 -.103E+02   -.154E-01 0.890E-02 -.745E-02   0.251E-03 -.142E-03 0.112E-02
   -.199E+02 0.299E+01 0.178E+02   0.201E+02 -.295E+01 -.177E+02   -.132E+00 -.319E-01 -.342E-01   -.217E-02 -.115E-02 0.216E-02
   -.277E+02 -.160E+02 0.274E+02   0.283E+02 0.163E+02 -.276E+02   -.610E+00 -.352E+00 0.194E+00   0.958E-03 0.547E-03 0.368E-02
   -.735E+01 -.187E+02 0.178E+02   0.747E+01 0.188E+02 -.177E+02   -.938E-01 -.987E-01 -.342E-01   -.208E-02 -.131E-02 0.216E-02
   0.745E+00 -.430E+00 0.110E+02   -.730E+00 0.422E+00 -.110E+02   -.217E-01 0.125E-01 0.655E-02   -.841E-03 0.485E-03 0.104E-02
   0.478E+01 0.276E+01 0.103E+02   -.481E+01 -.278E+01 -.103E+02   0.154E-01 0.890E-02 -.745E-02   -.251E-03 -.141E-03 0.112E-02
   -.496E-04 0.861E+00 0.110E+02   0.821E-04 -.843E+00 -.110E+02   0.124E-07 -.251E-01 0.655E-02   -.181E-07 -.969E-03 0.105E-02
   -.812E+01 -.332E+01 0.119E+02   0.817E+01 0.331E+01 -.119E+02   -.565E-01 -.345E-01 0.138E-02   -.602E-03 0.158E-02 0.120E-02
   -.693E+01 -.538E+01 0.119E+02   0.696E+01 0.542E+01 -.119E+02   -.582E-01 -.317E-01 0.138E-02   0.107E-02 -.132E-02 0.119E-02
   0.735E+01 0.187E+02 0.178E+02   -.747E+01 -.188E+02 -.177E+02   0.938E-01 0.987E-01 -.342E-01   0.208E-02 0.131E-02 0.216E-02
   0.277E+02 0.160E+02 0.274E+02   -.283E+02 -.163E+02 -.276E+02   0.610E+00 0.352E+00 0.194E+00   -.958E-03 -.547E-03 0.368E-02
   0.199E+02 -.299E+01 0.178E+02   -.201E+02 0.295E+01 -.177E+02   0.132E+00 0.319E-01 -.342E-01   0.217E-02 0.115E-02 0.216E-02
   0.478E+01 -.276E+01 0.103E+02   -.481E+01 0.278E+01 -.103E+02   0.154E-01 -.890E-02 -.745E-02   -.251E-03 0.142E-03 0.112E-02
   0.272E-04 0.552E+01 0.103E+02   -.530E-04 -.555E+01 -.103E+02   -.883E-08 0.178E-01 -.745E-02   0.411E-07 -.290E-03 0.112E-02
   -.735E+01 0.187E+02 0.178E+02   0.747E+01 -.188E+02 -.177E+02   -.938E-01 0.987E-01 -.342E-01   -.208E-02 0.131E-02 0.216E-02
   -.143E-04 0.492E+02 0.681E+02   -.701E-04 -.504E+02 -.700E+02   -.626E-06 0.126E+01 0.186E+01   -.568E-07 -.237E-02 0.616E-02
   0.426E+02 -.246E+02 0.681E+02   -.437E+02 0.252E+02 -.700E+02   0.109E+01 -.631E+00 0.186E+01   -.206E-02 0.119E-02 0.616E-02
   0.125E+02 -.157E+02 0.178E+02   -.126E+02 0.159E+02 -.177E+02   0.385E-01 -.131E+00 -.342E-01   0.892E-04 -.246E-02 0.216E-02
   0.745E+00 0.430E+00 0.110E+02   -.730E+00 -.422E+00 -.110E+02   -.217E-01 -.125E-01 0.655E-02   -.841E-03 -.485E-03 0.104E-02
   -.693E+01 0.538E+01 0.119E+02   0.696E+01 -.542E+01 -.119E+02   -.582E-01 0.317E-01 0.138E-02   0.107E-02 0.132E-02 0.119E-02
   -.277E+02 0.160E+02 0.274E+02   0.283E+02 -.163E+02 -.276E+02   -.610E+00 0.352E+00 0.194E+00   0.958E-03 -.547E-03 0.368E-02
   -.426E+02 -.246E+02 0.681E+02   0.437E+02 0.252E+02 -.700E+02   -.109E+01 -.631E+00 0.186E+01   0.206E-02 0.119E-02 0.616E-02
   0.737E-04 -.320E+02 0.274E+02   -.489E-04 0.327E+02 -.276E+02   0.349E-06 -.704E+00 0.194E+00   0.942E-07 0.110E-02 0.368E-02
   0.119E+01 -.869E+01 0.119E+02   -.121E+01 0.873E+01 -.119E+02   -.165E-02 -.662E-01 0.138E-02   0.167E-02 0.272E-03 0.119E-02
   0.663E-05 -.979E-05 0.963E+01   -.120E-03 0.376E-04 -.964E+01   -.195E-17 0.256E-27 0.153E-01   -.133E-08 0.503E-05 0.106E-02
   -.812E+01 0.332E+01 0.119E+02   0.817E+01 -.331E+01 -.119E+02   -.565E-01 0.345E-01 0.138E-02   -.602E-03 -.158E-02 0.120E-02
   -.199E+02 -.299E+01 0.178E+02   0.201E+02 0.295E+01 -.177E+02   -.132E+00 0.319E-01 -.342E-01   -.217E-02 0.115E-02 0.216E-02
   -.125E+02 -.157E+02 0.178E+02   0.126E+02 0.159E+02 -.177E+02   -.385E-01 -.131E+00 -.342E-01   -.892E-04 -.246E-02 0.216E-02
   -.119E+01 -.869E+01 0.119E+02   0.121E+01 0.873E+01 -.119E+02   0.165E-02 -.662E-01 0.138E-02   -.167E-02 0.272E-03 0.119E-02
   0.693E+01 0.538E+01 0.119E+02   -.696E+01 -.542E+01 -.119E+02   0.582E-01 0.317E-01 0.138E-02   -.107E-02 0.132E-02 0.119E-02
   0.812E+01 0.332E+01 0.119E+02   -.817E+01 -.331E+01 -.119E+02   0.565E-01 0.345E-01 0.138E-02   0.602E-03 -.158E-02 0.120E-02
   0.484E-04 -.861E+00 0.110E+02   -.825E-04 0.843E+00 -.110E+02   -.124E-07 0.251E-01 0.655E-02   0.179E-07 0.969E-03 0.105E-02
   -.478E+01 -.276E+01 0.103E+02   0.481E+01 0.278E+01 -.103E+02   -.154E-01 -.890E-02 -.745E-02   0.251E-03 0.141E-03 0.112E-02
   -.745E+00 0.430E+00 0.110E+02   0.730E+00 -.422E+00 -.110E+02   0.217E-01 -.125E-01 0.655E-02   0.841E-03 -.485E-03 0.104E-02
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.122E+02   -.252E-13 -.939E-13 -.487E-12   0.867E-16 -.139E-16 0.121E+02   0.395E-08 -.273E-08 0.109E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23610      4.99565     11.94242         0.000000      0.000000     -0.062194
      6.18016     10.70252      9.95798        -0.023657      0.025611     -0.003049
     11.12210      2.13690      9.96629        -0.021791     -0.043473     -0.003815
      9.88386      4.28159      9.96629        -0.048544      0.002865     -0.003815
      8.65043      6.42390      9.95798         0.010351     -0.033293     -0.003049
      7.41661      8.56396      9.95543         0.000000      0.000000      0.001755
     -3.70797     10.70252      9.95798         0.023657      0.025611     -0.003049
      1.23610      2.12715      9.97817         0.000000      0.042784      0.006144
     -0.01396      4.27392     10.00908        -0.001115     -0.000644      0.016736
     -1.24809      6.42989      9.97817         0.037052     -0.021392      0.006144
     -2.47415      8.56548      9.95798         0.034008      0.007682     -0.003049
     -1.23633     10.70483      9.95590         0.007437      0.004294     -0.001139
      3.71113      2.13690      9.96629         0.021791     -0.043473     -0.003815
      2.48616      4.27393     10.00908         0.001115     -0.000644      0.016736
      1.23610      6.43909     10.00908         0.000000      0.001287      0.016736
     -0.00214      8.56845      9.96629        -0.026753      0.040608     -0.003815
      7.41661      0.00102      9.95689         0.000000      0.013543      0.001768
      6.18140      2.14048      9.95689         0.011729     -0.006772      0.001768
      4.94936      4.28159      9.96629         0.048544      0.002865     -0.003815
      3.72029      6.42989      9.97817        -0.037052     -0.021392      0.006144
      2.47434      8.56845      9.96629         0.026753      0.040608     -0.003815
      3.70852     10.70483      9.95590        -0.007437      0.004294     -0.001139
      8.65183      2.14048      9.95689        -0.011729     -0.006772      0.001768
      7.41661      4.28224      9.95590         0.000000     -0.008587     -0.001139
      6.18279      6.42389      9.95798        -0.010351     -0.033293     -0.003049
      4.94634      8.56548      9.95798        -0.034008      0.007682     -0.003049
     -0.00214      1.42284      9.96629        -0.026753     -0.040608     -0.003815
     -1.24809      3.56140      9.97817         0.037052      0.021392      0.006144
     -2.47716      5.70971      9.96629        -0.048544     -0.002865     -0.003815
     -3.70920      7.85081      9.95689        -0.011729      0.006772      0.001768
     -4.94441      9.99027      9.95689         0.000000     -0.013543      0.001768
      2.47434      1.42284      9.96629         0.026753     -0.040608     -0.003815
      1.23610      3.55220     10.00908         0.000000     -0.001287      0.016736
     -0.01396      5.71737     10.00908        -0.001115      0.000644      0.016736
     -1.23893      7.85439      9.96629        -0.021791      0.043473     -0.003815
     -2.47199      9.99142      9.95590        -0.007437     -0.004294     -0.001139
      4.94634      1.42581      9.95798        -0.034008     -0.007682     -0.003049
      3.72029      3.56140      9.97817        -0.037052      0.021392      0.006144
      2.48616      5.71737     10.00908         0.001115      0.000644      0.016736
      1.23610      7.86414      9.97817         0.000000     -0.042784      0.006144
     -0.00035      9.99373      9.95798        -0.023657     -0.025611     -0.003049
      7.41661      1.42733      9.95543         0.000000      0.000000      0.001755
      6.18279      3.56740      9.95798        -0.010351      0.033293     -0.003049
      4.94936      5.70971      9.96629         0.048544     -0.002865     -0.003815
      3.71112      7.85439      9.96629         0.021791      0.043473     -0.003815
      2.47254      9.99373      9.95798         0.023657     -0.025611     -0.003049
      9.88688      1.42582      9.95798         0.034008     -0.007682     -0.003049
      8.65043      3.56740      9.95798         0.010351      0.033293     -0.003049
      7.41661      5.70905      9.95590         0.000000      0.008587     -0.001139
      6.18139      7.85081      9.95689         0.011729      0.006772      0.001768
      4.94418      9.99142      9.95590         0.007437     -0.004294     -0.001139
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614     -0.003246


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.000907  1 .order   -0.001091   -0.002409    0.000227
  (g-gl).g = 0.241E-02      g.g   = 0.241E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.167E-02   g(Stress)= 0.740E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.91391  (harmonic =   0.91391) maximal distance =0.00142086
 next E    =  -462.458252   (d E  =  -0.00110)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.38: CPU time    1.38
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.66: CPU time    0.66
    ORTHCH:  VPU time  113.64: CPU time   28.60
     LOOP+:  VPU time 7625.96: CPU time 2008.50


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  VPU time    7.83: CPU time    7.59
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1238.73: CPU time  321.17
 BZINTS: Fermi energy: -2.729103;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.78: CPU time   19.40
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1322.82: CPU time  348.57

 eigenvalue-minimisations  :  3253
 total energy-change (2. order) :-0.4624581E+03  (-0.3163045E-03)
 number of electron  210.0000004 magnetization    0.0001716
 augmentation part     8.1766740 magnetization    0.0001675

 Broyden mixing:
  rms(total) = 0.15144E-02    rms(broyden)= 0.15139E-02
  rms(prec ) = 0.16960E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34015.68834057
  -1/2 Hartree   DENC   =    -40940.00146376
  -V(xc)+E(xc)   XCENC  =       721.28863538
  PAW double counting   =      4056.38100900    -4092.02896606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2402.97863746
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45810869 eV

  energy without entropy =     -462.45810869  energy(sigma->0) =     -462.45810869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.57
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time  998.27: CPU time  258.73
 BZINTS: Fermi energy: -2.729669;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time 1006.20: CPU time  266.59

 eigenvalue-minimisations  :  2374
 total energy-change (2. order) :-0.3320379E-04  (-0.5879281E-05)
 number of electron  210.0000004 magnetization    0.0001716
 augmentation part     8.1766740 magnetization    0.0001675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34015.68834057
  -1/2 Hartree   DENC   =    -40940.04159129
  -V(xc)+E(xc)   XCENC  =       721.29348778
  PAW double counting   =      4056.59031955    -4092.23882079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2402.94285135
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45814189 eV

  energy without entropy =     -462.45814189  energy(sigma->0) =     -462.45814189


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.9924       2 -58.0235       3 -58.0473       4 -58.0473       5 -58.0235
       6 -58.0102       7 -58.0235       8 -58.0819       9 -58.5782      10 -58.0819
      11 -58.0235      12 -58.0105      13 -58.0473      14 -58.5782      15 -58.5783
      16 -58.0473      17 -58.0202      18 -58.0202      19 -58.0473      20 -58.0819
      21 -58.0473      22 -58.0105      23 -58.0202      24 -58.0105      25 -58.0235
      26 -58.0235      27 -58.0472      28 -58.0818      29 -58.0472      30 -58.0201
      31 -58.0201      32 -58.0472      33 -58.5782      34 -58.5782      35 -58.0472
      36 -58.0104      37 -58.0233      38 -58.0818      39 -58.5782      40 -58.0818
      41 -58.0234      42 -58.0101      43 -58.0233      44 -58.0472      45 -58.0472
      46 -58.0234      47 -58.0234      48 -58.0234      49 -58.0104      50 -58.0201
      51 -58.0104
 
 
 
 E-fermi :  -2.7297     XC(G=0):  -2.2816     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1773      1.00000
      2     -21.4108      1.00000
      3     -21.2139      1.00000
      4     -21.2139      1.00000
      5     -21.1345      1.00000
      6     -21.1345      1.00000
      7     -21.1212      1.00000
      8     -19.4397      1.00000
      9     -19.4099      1.00000
     10     -19.4099      1.00000
     11     -19.3363      1.00000
     12     -19.3363      1.00000
     13     -19.3053      1.00000
     14     -18.5092      1.00000
     15     -18.5092      1.00000
     16     -18.4845      1.00000
     17     -18.4518      1.00000
     18     -18.4258      1.00000
     19     -18.4258      1.00000
     20     -16.3981      1.00000
     21     -16.3981      1.00000
     22     -16.3127      1.00000
     23     -16.3127      1.00000
     24     -16.2789      1.00000
     25     -16.2611      1.00000
     26     -15.3861      1.00000
     27     -15.3319      1.00000
     28     -15.3319      1.00000
     29     -15.2976      1.00000
     30     -15.2976      1.00000
     31     -15.2669      1.00000
     32     -13.9862      1.00000
     33     -13.9758      1.00000
     34     -13.9758      1.00000
     35     -13.9726      1.00000
     36     -13.9726      1.00000
     37     -13.9694      1.00000
     38     -11.6776      1.00000
     39     -11.6776      1.00000
     40     -11.6061      1.00000
     41     -11.6061      1.00000
     42     -11.5985      1.00000
     43     -11.5712      1.00000
     44     -11.5326      1.00000
     45     -11.5230      1.00000
     46     -11.4640      1.00000
     47     -11.4640      1.00000
     48     -11.4273      1.00000
     49     -11.4273      1.00000
     50     -10.4184      1.00000
     51     -10.1243      1.00000
     52     -10.1243      1.00000
     53     -10.1208      1.00000
     54     -10.1135      1.00000
     55     -10.1046      1.00000
     56     -10.1046      1.00000
     57      -9.5521      1.00000
     58      -9.2428      1.00000
     59      -9.2428      1.00000
     60      -9.0739      1.00000
     61      -9.0739      1.00000
     62      -9.0593      1.00000
     63      -8.9030      1.00000
     64      -8.9030      1.00000
     65      -8.8712      1.00000
     66      -8.8712      1.00000
     67      -8.8413      1.00000
     68      -8.7852      1.00000
     69      -8.7785      1.00000
     70      -8.7763      1.00000
     71      -8.7763      1.00000
     72      -8.7679      1.00000
     73      -8.7679      1.00000
     74      -8.7421      1.00000
     75      -7.4120      1.00000
     76      -7.4120      1.00000
     77      -7.2234      1.00000
     78      -7.2234      1.00000
     79      -7.2035      1.00000
     80      -7.1937      1.00000
     81      -7.1345      1.00000
     82      -7.1345      1.00000
     83      -7.1166      1.00000
     84      -7.0292      1.00000
     85      -7.0292      1.00000
     86      -6.9609      1.00000
     87      -6.3792      1.00000
     88      -6.3792      1.00000
     89      -6.1685      1.00000
     90      -6.1289      1.00000
     91      -6.1060      1.00000
     92      -6.1060      1.00000
     93      -5.7023      1.00000
     94      -5.7023      1.00000
     95      -4.7230      1.00000
     96      -4.7230      1.00000
     97      -4.6393      1.00000
     98      -4.6393      1.00000
     99      -4.4482      1.00000
    100      -4.1234      1.00000
    101      -4.1004      1.00000
    102      -3.8677      1.00000
    103      -3.8677      1.00000
    104      -3.1906      1.00000
    105      -3.1906      1.00000
    106      -2.5129      0.00000
    107      -1.3011      0.00000
    108      -1.3011      0.00000
    109      -1.2993      0.00000
    110      -1.2878      0.00000
    111      -1.2878      0.00000
    112      -1.2721      0.00000
    113       0.4629      0.00000
    114       0.4722      0.00000
    115       0.4956      0.00000
    116       0.4956      0.00000
    117       0.5461      0.00000
    118       0.5461      0.00000
    119       0.8192      0.00000
    120       1.3914      0.00000
    121       1.3914      0.00000
    122       1.4417      0.00000
    123       1.6327      0.00000
    124       1.9296      0.00000
    125       1.9296      0.00000
    126       1.9530      0.00000
    127       2.0995      0.00000
    128       2.1858      0.00000
    129       2.1858      0.00000
    130       2.2515      0.00000
    131       2.2515      0.00000
    132       2.2562      0.00000
    133       2.3077      0.00000
    134       2.5303      0.00000
    135       2.5303      0.00000
    136       2.5525      0.00000
    137       2.7342      0.00000
    138       2.7342      0.00000
    139       2.7705      0.00000
    140       2.7863      0.00000
    141       2.9162      0.00000
    142       2.9164      0.00000
    143       2.9468      0.00000
    144       2.9470      0.00000
    145       2.9480      0.00000
    146       3.0438      0.00000
    147       3.4635      0.00000
    148       3.6251      0.00000
    149       3.6251      0.00000
    150       3.9496      0.00000
    151       3.9496      0.00000
    152       3.9566      0.00000
    153       4.0144      0.00000
    154       4.0144      0.00000
    155       4.0352      0.00000
    156       4.0919      0.00000
    157       4.2809      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1436      1.00000
      2     -21.5863      1.00000
      3     -21.3586      1.00000
      4     -21.3276      1.00000
      5     -21.0203      1.00000
      6     -20.9470      1.00000
      7     -20.7655      1.00000
      8     -19.9167      1.00000
      9     -19.8476      1.00000
     10     -19.3405      1.00000
     11     -19.3363      1.00000
     12     -19.1432      1.00000
     13     -18.8326      1.00000
     14     -18.7937      1.00000
     15     -18.7829      1.00000
     16     -18.7548      1.00000
     17     -18.0876      1.00000
     18     -18.0848      1.00000
     19     -17.7488      1.00000
     20     -16.8349      1.00000
     21     -16.7741      1.00000
     22     -16.6716      1.00000
     23     -16.6566      1.00000
     24     -16.2144      1.00000
     25     -16.1964      1.00000
     26     -15.3534      1.00000
     27     -15.3390      1.00000
     28     -15.0141      1.00000
     29     -14.9688      1.00000
     30     -14.9317      1.00000
     31     -14.8245      1.00000
     32     -14.7953      1.00000
     33     -14.4344      1.00000
     34     -14.4318      1.00000
     35     -13.4662      1.00000
     36     -13.4619      1.00000
     37     -12.9762      1.00000
     38     -12.3668      1.00000
     39     -12.3378      1.00000
     40     -12.2039      1.00000
     41     -12.1728      1.00000
     42     -11.8516      1.00000
     43     -11.8375      1.00000
     44     -11.4756      1.00000
     45     -11.4193      1.00000
     46     -10.9842      1.00000
     47     -10.9655      1.00000
     48     -10.7735      1.00000
     49     -10.7386      1.00000
     50     -10.6630      1.00000
     51     -10.6486      1.00000
     52     -10.3755      1.00000
     53      -9.9033      1.00000
     54      -9.9030      1.00000
     55      -9.8286      1.00000
     56      -9.6967      1.00000
     57      -9.4699      1.00000
     58      -9.4310      1.00000
     59      -9.3788      1.00000
     60      -9.3643      1.00000
     61      -9.3118      1.00000
     62      -9.2987      1.00000
     63      -9.0670      1.00000
     64      -9.0339      1.00000
     65      -9.0030      1.00000
     66      -8.9772      1.00000
     67      -8.8800      1.00000
     68      -8.8440      1.00000
     69      -8.8336      1.00000
     70      -8.6591      1.00000
     71      -8.6075      1.00000
     72      -8.3613      1.00000
     73      -8.3230      1.00000
     74      -7.8591      1.00000
     75      -7.8097      1.00000
     76      -7.6818      1.00000
     77      -7.5951      1.00000
     78      -7.5162      1.00000
     79      -7.4813      1.00000
     80      -7.2191      1.00000
     81      -7.0856      1.00000
     82      -7.0607      1.00000
     83      -7.0502      1.00000
     84      -6.9335      1.00000
     85      -6.7541      1.00000
     86      -6.6284      1.00000
     87      -6.5661      1.00000
     88      -6.4637      1.00000
     89      -6.3971      1.00000
     90      -5.8840      1.00000
     91      -5.8647      1.00000
     92      -5.8421      1.00000
     93      -5.7838      1.00000
     94      -5.5827      1.00000
     95      -4.9378      1.00000
     96      -4.9377      1.00000
     97      -4.5811      1.00000
     98      -4.5485      1.00000
     99      -4.4341      1.00000
    100      -4.4032      1.00000
    101      -4.2265      1.00000
    102      -3.9533      1.00000
    103      -3.6976      1.00000
    104      -3.2835      1.00000
    105      -3.1388      1.00000
    106      -2.4936      0.00000
    107      -1.4793      0.00000
    108      -1.4491      0.00000
    109      -1.0524      0.00000
    110      -1.0465      0.00000
    111      -1.0083      0.00000
    112      -1.0039      0.00000
    113      -0.3331      0.00000
    114       0.0314      0.00000
    115       0.0637      0.00000
    116       0.8288      0.00000
    117       0.9499      0.00000
    118       0.9895      0.00000
    119       1.2592      0.00000
    120       1.2653      0.00000
    121       1.3457      0.00000
    122       1.4564      0.00000
    123       1.4711      0.00000
    124       1.5630      0.00000
    125       1.6779      0.00000
    126       1.7621      0.00000
    127       2.0357      0.00000
    128       2.0514      0.00000
    129       2.1157      0.00000
    130       2.1286      0.00000
    131       2.3807      0.00000
    132       2.4179      0.00000
    133       2.4271      0.00000
    134       2.4371      0.00000
    135       2.5949      0.00000
    136       2.7129      0.00000
    137       2.7222      0.00000
    138       2.8417      0.00000
    139       2.9282      0.00000
    140       2.9323      0.00000
    141       3.0071      0.00000
    142       3.0902      0.00000
    143       3.1639      0.00000
    144       3.2257      0.00000
    145       3.2401      0.00000
    146       3.2520      0.00000
    147       3.4838      0.00000
    148       3.4856      0.00000
    149       3.5013      0.00000
    150       3.6612      0.00000
    151       3.7221      0.00000
    152       3.8014      0.00000
    153       3.9856      0.00000
    154       4.0218      0.00000
    155       4.1324      0.00000
    156       4.1435      0.00000
    157       4.2414      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0552      1.00000
      2     -21.8002      1.00000
      3     -21.4455      1.00000
      4     -21.4006      1.00000
      5     -20.7270      1.00000
      6     -20.6531      1.00000
      7     -20.3540      1.00000
      8     -20.2977      1.00000
      9     -20.2847      1.00000
     10     -19.7551      1.00000
     11     -19.2460      1.00000
     12     -19.2342      1.00000
     13     -19.0262      1.00000
     14     -19.0203      1.00000
     15     -18.2039      1.00000
     16     -18.1321      1.00000
     17     -17.6494      1.00000
     18     -17.6472      1.00000
     19     -17.5219      1.00000
     20     -17.4517      1.00000
     21     -17.1650      1.00000
     22     -17.1568      1.00000
     23     -17.0710      1.00000
     24     -16.2116      1.00000
     25     -16.1930      1.00000
     26     -15.7017      1.00000
     27     -15.1543      1.00000
     28     -15.1433      1.00000
     29     -14.8332      1.00000
     30     -14.8256      1.00000
     31     -14.6116      1.00000
     32     -14.5721      1.00000
     33     -14.0376      1.00000
     34     -13.9876      1.00000
     35     -13.1879      1.00000
     36     -13.1435      1.00000
     37     -12.9234      1.00000
     38     -12.9120      1.00000
     39     -12.7289      1.00000
     40     -12.7003      1.00000
     41     -12.3525      1.00000
     42     -12.3454      1.00000
     43     -11.9401      1.00000
     44     -11.3397      1.00000
     45     -11.2799      1.00000
     46     -11.0457      1.00000
     47     -11.0241      1.00000
     48     -10.8816      1.00000
     49     -10.4264      1.00000
     50     -10.3914      1.00000
     51     -10.3090      1.00000
     52     -10.0901      1.00000
     53     -10.0592      1.00000
     54      -9.8932      1.00000
     55      -9.8849      1.00000
     56      -9.8409      1.00000
     57      -9.5327      1.00000
     58      -9.5316      1.00000
     59      -9.4848      1.00000
     60      -9.4181      1.00000
     61      -9.4158      1.00000
     62      -9.3970      1.00000
     63      -9.1003      1.00000
     64      -9.0849      1.00000
     65      -9.0487      1.00000
     66      -8.7585      1.00000
     67      -8.6916      1.00000
     68      -8.6525      1.00000
     69      -8.5538      1.00000
     70      -8.3243      1.00000
     71      -8.3038      1.00000
     72      -8.1362      1.00000
     73      -8.1327      1.00000
     74      -8.0920      1.00000
     75      -8.0657      1.00000
     76      -7.9894      1.00000
     77      -7.9682      1.00000
     78      -7.9593      1.00000
     79      -7.5438      1.00000
     80      -7.2242      1.00000
     81      -7.1619      1.00000
     82      -7.0511      1.00000
     83      -6.9587      1.00000
     84      -6.9547      1.00000
     85      -6.7322      1.00000
     86      -6.7101      1.00000
     87      -6.3585      1.00000
     88      -6.3026      1.00000
     89      -6.1362      1.00000
     90      -6.0102      1.00000
     91      -5.8211      1.00000
     92      -5.5405      1.00000
     93      -5.4884      1.00000
     94      -5.3174      1.00000
     95      -5.2465      1.00000
     96      -5.0569      1.00000
     97      -4.9514      1.00000
     98      -4.9206      1.00000
     99      -4.5008      1.00000
    100      -4.4014      1.00000
    101      -4.2374      1.00000
    102      -4.0538      1.00000
    103      -3.5390      1.00000
    104      -3.4010      1.00000
    105      -3.0707      1.00000
    106      -2.4779      0.00000
    107      -1.5770      0.00000
    108      -1.5345      0.00000
    109      -0.8517      0.00000
    110      -0.7494      0.00000
    111      -0.7315      0.00000
    112      -0.3896      0.00000
    113      -0.3593      0.00000
    114      -0.3505      0.00000
    115      -0.3326      0.00000
    116       0.4470      0.00000
    117       0.4829      0.00000
    118       0.8605      0.00000
    119       1.1957      0.00000
    120       1.3000      0.00000
    121       1.4039      0.00000
    122       1.4491      0.00000
    123       1.5647      0.00000
    124       1.7576      0.00000
    125       1.8085      0.00000
    126       1.8366      0.00000
    127       1.8452      0.00000
    128       1.9865      0.00000
    129       2.0921      0.00000
    130       2.1889      0.00000
    131       2.2989      0.00000
    132       2.4718      0.00000
    133       2.5246      0.00000
    134       2.5848      0.00000
    135       2.6253      0.00000
    136       2.6590      0.00000
    137       2.8086      0.00000
    138       2.9645      0.00000
    139       2.9835      0.00000
    140       3.0859      0.00000
    141       3.1487      0.00000
    142       3.3143      0.00000
    143       3.3379      0.00000
    144       3.4749      0.00000
    145       3.5283      0.00000
    146       3.5628      0.00000
    147       3.6109      0.00000
    148       3.6282      0.00000
    149       3.6660      0.00000
    150       3.6732      0.00000
    151       3.8018      0.00000
    152       3.8187      0.00000
    153       3.8869      0.00000
    154       3.9002      0.00000
    155       3.9411      0.00000
    156       3.9912      0.00000
    157       4.0070      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0808      1.00000
      2     -21.7134      1.00000
      3     -21.5936      1.00000
      4     -21.1174      1.00000
      5     -21.0715      1.00000
      6     -20.5848      1.00000
      7     -20.4742      1.00000
      8     -20.3581      1.00000
      9     -19.8102      1.00000
     10     -19.8087      1.00000
     11     -19.4441      1.00000
     12     -19.4095      1.00000
     13     -18.7353      1.00000
     14     -18.7334      1.00000
     15     -18.3797      1.00000
     16     -18.3384      1.00000
     17     -18.1965      1.00000
     18     -17.4364      1.00000
     19     -17.3604      1.00000
     20     -17.3557      1.00000
     21     -17.2844      1.00000
     22     -16.8900      1.00000
     23     -16.8293      1.00000
     24     -16.6886      1.00000
     25     -15.7474      1.00000
     26     -15.6595      1.00000
     27     -15.3256      1.00000
     28     -15.3176      1.00000
     29     -15.0245      1.00000
     30     -14.6149      1.00000
     31     -14.5662      1.00000
     32     -14.3303      1.00000
     33     -14.2584      1.00000
     34     -13.9027      1.00000
     35     -13.8970      1.00000
     36     -12.8974      1.00000
     37     -12.8720      1.00000
     38     -12.7472      1.00000
     39     -12.7470      1.00000
     40     -12.4540      1.00000
     41     -12.4427      1.00000
     42     -12.0915      1.00000
     43     -12.0433      1.00000
     44     -11.3732      1.00000
     45     -11.3690      1.00000
     46     -11.3061      1.00000
     47     -10.7007      1.00000
     48     -10.6648      1.00000
     49     -10.3892      1.00000
     50     -10.3434      1.00000
     51     -10.3235      1.00000
     52     -10.2475      1.00000
     53     -10.2275      1.00000
     54     -10.1812      1.00000
     55     -10.1088      1.00000
     56      -9.8201      1.00000
     57      -9.6284      1.00000
     58      -9.3849      1.00000
     59      -9.2768      1.00000
     60      -9.1807      1.00000
     61      -9.1548      1.00000
     62      -9.1394      1.00000
     63      -9.1061      1.00000
     64      -9.0917      1.00000
     65      -9.0365      1.00000
     66      -8.9234      1.00000
     67      -8.8764      1.00000
     68      -8.8663      1.00000
     69      -8.5984      1.00000
     70      -8.5818      1.00000
     71      -8.5127      1.00000
     72      -8.3182      1.00000
     73      -8.2586      1.00000
     74      -7.9380      1.00000
     75      -7.9134      1.00000
     76      -7.6949      1.00000
     77      -7.6314      1.00000
     78      -7.6017      1.00000
     79      -7.5573      1.00000
     80      -7.4422      1.00000
     81      -7.4250      1.00000
     82      -7.2270      1.00000
     83      -7.1422      1.00000
     84      -6.6731      1.00000
     85      -6.6496      1.00000
     86      -6.5400      1.00000
     87      -6.5163      1.00000
     88      -6.1509      1.00000
     89      -6.1143      1.00000
     90      -5.9959      1.00000
     91      -5.9488      1.00000
     92      -5.9363      1.00000
     93      -5.4835      1.00000
     94      -5.3027      1.00000
     95      -5.1762      1.00000
     96      -5.0413      1.00000
     97      -4.9012      1.00000
     98      -4.5874      1.00000
     99      -4.5651      1.00000
    100      -4.4100      1.00000
    101      -4.2567      1.00000
    102      -4.1325      1.00000
    103      -3.5589      1.00000
    104      -3.3886      1.00000
    105      -2.9741      1.00000
    106      -2.4848      0.00000
    107      -1.8928      0.00000
    108      -1.0189      0.00000
    109      -0.9572      0.00000
    110      -0.9377      0.00000
    111      -0.6559      0.00000
    112      -0.6529      0.00000
    113      -0.5531      0.00000
    114      -0.5192      0.00000
    115       0.4380      0.00000
    116       0.4605      0.00000
    117       0.5482      0.00000
    118       0.8521      0.00000
    119       1.1289      0.00000
    120       1.1558      0.00000
    121       1.2034      0.00000
    122       1.3438      0.00000
    123       1.6557      0.00000
    124       1.7318      0.00000
    125       1.7947      0.00000
    126       1.8666      0.00000
    127       1.9859      0.00000
    128       2.0691      0.00000
    129       2.1195      0.00000
    130       2.2502      0.00000
    131       2.3146      0.00000
    132       2.3293      0.00000
    133       2.5400      0.00000
    134       2.6603      0.00000
    135       2.7736      0.00000
    136       2.7972      0.00000
    137       2.8356      0.00000
    138       2.8623      0.00000
    139       2.8920      0.00000
    140       3.0462      0.00000
    141       3.0786      0.00000
    142       3.1541      0.00000
    143       3.2461      0.00000
    144       3.2857      0.00000
    145       3.4221      0.00000
    146       3.4403      0.00000
    147       3.5262      0.00000
    148       3.5984      0.00000
    149       3.6312      0.00000
    150       3.7783      0.00000
    151       3.8213      0.00000
    152       3.8458      0.00000
    153       3.8874      0.00000
    154       3.9933      0.00000
    155       4.0246      0.00000
    156       4.0588      0.00000
    157       4.1203      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0098      1.00000
      2     -21.8178      1.00000
      3     -21.6684      1.00000
      4     -21.1327      1.00000
      5     -20.7838      1.00000
      6     -20.7400      1.00000
      7     -20.2394      1.00000
      8     -20.1953      1.00000
      9     -20.0058      1.00000
     10     -19.9978      1.00000
     11     -19.7112      1.00000
     12     -19.5951      1.00000
     13     -18.6420      1.00000
     14     -18.5207      1.00000
     15     -18.1037      1.00000
     16     -18.0515      1.00000
     17     -17.8697      1.00000
     18     -17.8637      1.00000
     19     -17.5691      1.00000
     20     -17.5234      1.00000
     21     -16.9977      1.00000
     22     -16.9734      1.00000
     23     -16.8939      1.00000
     24     -16.8615      1.00000
     25     -15.8443      1.00000
     26     -15.6271      1.00000
     27     -15.5921      1.00000
     28     -15.5797      1.00000
     29     -14.9778      1.00000
     30     -14.3006      1.00000
     31     -14.2589      1.00000
     32     -14.0236      1.00000
     33     -13.7100      1.00000
     34     -13.6954      1.00000
     35     -13.5725      1.00000
     36     -13.5346      1.00000
     37     -13.3581      1.00000
     38     -13.3110      1.00000
     39     -13.0938      1.00000
     40     -12.3773      1.00000
     41     -11.9264      1.00000
     42     -11.8690      1.00000
     43     -11.8327      1.00000
     44     -11.7379      1.00000
     45     -11.4123      1.00000
     46     -11.3994      1.00000
     47     -10.8824      1.00000
     48     -10.8636      1.00000
     49     -10.5637      1.00000
     50     -10.4488      1.00000
     51     -10.2770      1.00000
     52      -9.9935      1.00000
     53      -9.9607      1.00000
     54      -9.8864      1.00000
     55      -9.7697      1.00000
     56      -9.7284      1.00000
     57      -9.7171      1.00000
     58      -9.5397      1.00000
     59      -9.5239      1.00000
     60      -9.5068      1.00000
     61      -9.4909      1.00000
     62      -9.1891      1.00000
     63      -9.1234      1.00000
     64      -8.8185      1.00000
     65      -8.7935      1.00000
     66      -8.7347      1.00000
     67      -8.7343      1.00000
     68      -8.6600      1.00000
     69      -8.4463      1.00000
     70      -8.4374      1.00000
     71      -8.3194      1.00000
     72      -8.2939      1.00000
     73      -8.2036      1.00000
     74      -8.1917      1.00000
     75      -8.1184      1.00000
     76      -8.0639      1.00000
     77      -7.8118      1.00000
     78      -7.7848      1.00000
     79      -7.6778      1.00000
     80      -7.5552      1.00000
     81      -7.3201      1.00000
     82      -7.2790      1.00000
     83      -6.7848      1.00000
     84      -6.6462      1.00000
     85      -6.6321      1.00000
     86      -6.5023      1.00000
     87      -6.3111      1.00000
     88      -6.2247      1.00000
     89      -6.2088      1.00000
     90      -6.0521      1.00000
     91      -5.7657      1.00000
     92      -5.5820      1.00000
     93      -5.5113      1.00000
     94      -5.4339      1.00000
     95      -5.2682      1.00000
     96      -4.9647      1.00000
     97      -4.9638      1.00000
     98      -4.9233      1.00000
     99      -4.6043      1.00000
    100      -4.4128      1.00000
    101      -4.2397      1.00000
    102      -4.2169      1.00000
    103      -3.4901      1.00000
    104      -3.4452      1.00000
    105      -2.7850      1.00000
    106      -2.4818      0.00000
    107      -2.1436      0.00000
    108      -0.9325      0.00000
    109      -0.9218      0.00000
    110      -0.8877      0.00000
    111      -0.8856      0.00000
    112      -0.2312      0.00000
    113      -0.2281      0.00000
    114      -0.0600      0.00000
    115      -0.0459      0.00000
    116       0.2390      0.00000
    117       0.2651      0.00000
    118       0.7757      0.00000
    119       0.8831      0.00000
    120       0.9330      0.00000
    121       1.0661      0.00000
    122       1.3588      0.00000
    123       1.7078      0.00000
    124       1.7398      0.00000
    125       1.8454      0.00000
    126       1.9877      0.00000
    127       1.9957      0.00000
    128       2.1535      0.00000
    129       2.1551      0.00000
    130       2.2818      0.00000
    131       2.4293      0.00000
    132       2.5030      0.00000
    133       2.5541      0.00000
    134       2.7935      0.00000
    135       2.8711      0.00000
    136       2.9944      0.00000
    137       3.0329      0.00000
    138       3.0603      0.00000
    139       3.0738      0.00000
    140       3.0762      0.00000
    141       3.1010      0.00000
    142       3.1838      0.00000
    143       3.2656      0.00000
    144       3.3067      0.00000
    145       3.4266      0.00000
    146       3.4757      0.00000
    147       3.4773      0.00000
    148       3.5080      0.00000
    149       3.5469      0.00000
    150       3.5711      0.00000
    151       3.5723      0.00000
    152       3.6439      0.00000
    153       3.7015      0.00000
    154       3.9009      0.00000
    155       4.0040      0.00000
    156       4.0271      0.00000
    157       4.0471      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1773      1.00000
      2     -21.4108      1.00000
      3     -21.2139      1.00000
      4     -21.2139      1.00000
      5     -21.1345      1.00000
      6     -21.1345      1.00000
      7     -21.1212      1.00000
      8     -19.4397      1.00000
      9     -19.4099      1.00000
     10     -19.4099      1.00000
     11     -19.3363      1.00000
     12     -19.3363      1.00000
     13     -19.3053      1.00000
     14     -18.5092      1.00000
     15     -18.5092      1.00000
     16     -18.4845      1.00000
     17     -18.4518      1.00000
     18     -18.4258      1.00000
     19     -18.4258      1.00000
     20     -16.3981      1.00000
     21     -16.3981      1.00000
     22     -16.3127      1.00000
     23     -16.3127      1.00000
     24     -16.2789      1.00000
     25     -16.2611      1.00000
     26     -15.3861      1.00000
     27     -15.3319      1.00000
     28     -15.3319      1.00000
     29     -15.2976      1.00000
     30     -15.2976      1.00000
     31     -15.2669      1.00000
     32     -13.9862      1.00000
     33     -13.9758      1.00000
     34     -13.9758      1.00000
     35     -13.9726      1.00000
     36     -13.9726      1.00000
     37     -13.9694      1.00000
     38     -11.6776      1.00000
     39     -11.6776      1.00000
     40     -11.6061      1.00000
     41     -11.6061      1.00000
     42     -11.5985      1.00000
     43     -11.5712      1.00000
     44     -11.5326      1.00000
     45     -11.5230      1.00000
     46     -11.4640      1.00000
     47     -11.4640      1.00000
     48     -11.4273      1.00000
     49     -11.4273      1.00000
     50     -10.4184      1.00000
     51     -10.1243      1.00000
     52     -10.1243      1.00000
     53     -10.1208      1.00000
     54     -10.1135      1.00000
     55     -10.1046      1.00000
     56     -10.1046      1.00000
     57      -9.5521      1.00000
     58      -9.2428      1.00000
     59      -9.2428      1.00000
     60      -9.0739      1.00000
     61      -9.0739      1.00000
     62      -9.0593      1.00000
     63      -8.9030      1.00000
     64      -8.9030      1.00000
     65      -8.8712      1.00000
     66      -8.8712      1.00000
     67      -8.8413      1.00000
     68      -8.7852      1.00000
     69      -8.7785      1.00000
     70      -8.7763      1.00000
     71      -8.7763      1.00000
     72      -8.7679      1.00000
     73      -8.7679      1.00000
     74      -8.7421      1.00000
     75      -7.4120      1.00000
     76      -7.4120      1.00000
     77      -7.2234      1.00000
     78      -7.2234      1.00000
     79      -7.2035      1.00000
     80      -7.1937      1.00000
     81      -7.1345      1.00000
     82      -7.1345      1.00000
     83      -7.1166      1.00000
     84      -7.0292      1.00000
     85      -7.0292      1.00000
     86      -6.9609      1.00000
     87      -6.3792      1.00000
     88      -6.3792      1.00000
     89      -6.1685      1.00000
     90      -6.1289      1.00000
     91      -6.1060      1.00000
     92      -6.1060      1.00000
     93      -5.7023      1.00000
     94      -5.7023      1.00000
     95      -4.7230      1.00000
     96      -4.7230      1.00000
     97      -4.6393      1.00000
     98      -4.6393      1.00000
     99      -4.4482      1.00000
    100      -4.1234      1.00000
    101      -4.1004      1.00000
    102      -3.8677      1.00000
    103      -3.8677      1.00000
    104      -3.1906      1.00000
    105      -3.1906      1.00000
    106      -2.5129      0.00000
    107      -1.3011      0.00000
    108      -1.3011      0.00000
    109      -1.2993      0.00000
    110      -1.2878      0.00000
    111      -1.2878      0.00000
    112      -1.2721      0.00000
    113       0.4629      0.00000
    114       0.4722      0.00000
    115       0.4956      0.00000
    116       0.4956      0.00000
    117       0.5461      0.00000
    118       0.5461      0.00000
    119       0.8200      0.00000
    120       1.3921      0.00000
    121       1.3921      0.00000
    122       1.4437      0.00000
    123       1.6270      0.00000
    124       1.9306      0.00000
    125       1.9306      0.00000
    126       1.9540      0.00000
    127       2.0995      0.00000
    128       2.1858      0.00000
    129       2.1858      0.00000
    130       2.2515      0.00000
    131       2.2515      0.00000
    132       2.2562      0.00000
    133       2.3081      0.00000
    134       2.5312      0.00000
    135       2.5312      0.00000
    136       2.5516      0.00000
    137       2.7359      0.00000
    138       2.7359      0.00000
    139       2.7721      0.00000
    140       2.7835      0.00000
    141       2.9111      0.00000
    142       2.9114      0.00000
    143       2.9411      0.00000
    144       2.9413      0.00000
    145       2.9426      0.00000
    146       3.0401      0.00000
    147       3.4613      0.00000
    148       3.6243      0.00000
    149       3.6244      0.00000
    150       3.9463      0.00000
    151       3.9463      0.00000
    152       3.9534      0.00000
    153       4.0132      0.00000
    154       4.0132      0.00000
    155       4.0333      0.00000
    156       4.0918      0.00000
    157       4.2805      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1436      1.00000
      2     -21.5863      1.00000
      3     -21.3586      1.00000
      4     -21.3276      1.00000
      5     -21.0203      1.00000
      6     -20.9470      1.00000
      7     -20.7655      1.00000
      8     -19.9167      1.00000
      9     -19.8476      1.00000
     10     -19.3405      1.00000
     11     -19.3363      1.00000
     12     -19.1432      1.00000
     13     -18.8326      1.00000
     14     -18.7937      1.00000
     15     -18.7829      1.00000
     16     -18.7548      1.00000
     17     -18.0876      1.00000
     18     -18.0848      1.00000
     19     -17.7488      1.00000
     20     -16.8349      1.00000
     21     -16.7741      1.00000
     22     -16.6716      1.00000
     23     -16.6566      1.00000
     24     -16.2144      1.00000
     25     -16.1964      1.00000
     26     -15.3534      1.00000
     27     -15.3390      1.00000
     28     -15.0141      1.00000
     29     -14.9688      1.00000
     30     -14.9317      1.00000
     31     -14.8245      1.00000
     32     -14.7953      1.00000
     33     -14.4344      1.00000
     34     -14.4318      1.00000
     35     -13.4662      1.00000
     36     -13.4619      1.00000
     37     -12.9762      1.00000
     38     -12.3668      1.00000
     39     -12.3378      1.00000
     40     -12.2039      1.00000
     41     -12.1728      1.00000
     42     -11.8516      1.00000
     43     -11.8375      1.00000
     44     -11.4756      1.00000
     45     -11.4193      1.00000
     46     -10.9842      1.00000
     47     -10.9655      1.00000
     48     -10.7735      1.00000
     49     -10.7386      1.00000
     50     -10.6630      1.00000
     51     -10.6486      1.00000
     52     -10.3755      1.00000
     53      -9.9033      1.00000
     54      -9.9030      1.00000
     55      -9.8286      1.00000
     56      -9.6967      1.00000
     57      -9.4699      1.00000
     58      -9.4310      1.00000
     59      -9.3788      1.00000
     60      -9.3643      1.00000
     61      -9.3118      1.00000
     62      -9.2987      1.00000
     63      -9.0670      1.00000
     64      -9.0339      1.00000
     65      -9.0030      1.00000
     66      -8.9772      1.00000
     67      -8.8800      1.00000
     68      -8.8440      1.00000
     69      -8.8336      1.00000
     70      -8.6591      1.00000
     71      -8.6075      1.00000
     72      -8.3613      1.00000
     73      -8.3230      1.00000
     74      -7.8590      1.00000
     75      -7.8097      1.00000
     76      -7.6818      1.00000
     77      -7.5951      1.00000
     78      -7.5162      1.00000
     79      -7.4813      1.00000
     80      -7.2191      1.00000
     81      -7.0856      1.00000
     82      -7.0607      1.00000
     83      -7.0502      1.00000
     84      -6.9335      1.00000
     85      -6.7541      1.00000
     86      -6.6284      1.00000
     87      -6.5661      1.00000
     88      -6.4637      1.00000
     89      -6.3971      1.00000
     90      -5.8840      1.00000
     91      -5.8647      1.00000
     92      -5.8421      1.00000
     93      -5.7838      1.00000
     94      -5.5827      1.00000
     95      -4.9378      1.00000
     96      -4.9377      1.00000
     97      -4.5811      1.00000
     98      -4.5485      1.00000
     99      -4.4341      1.00000
    100      -4.4032      1.00000
    101      -4.2265      1.00000
    102      -3.9533      1.00000
    103      -3.6975      1.00000
    104      -3.2835      1.00000
    105      -3.1388      1.00000
    106      -2.4936      0.00000
    107      -1.4793      0.00000
    108      -1.4491      0.00000
    109      -1.0524      0.00000
    110      -1.0465      0.00000
    111      -1.0083      0.00000
    112      -1.0039      0.00000
    113      -0.3330      0.00000
    114       0.0315      0.00000
    115       0.0637      0.00000
    116       0.8296      0.00000
    117       0.9500      0.00000
    118       0.9895      0.00000
    119       1.2596      0.00000
    120       1.2657      0.00000
    121       1.3462      0.00000
    122       1.4569      0.00000
    123       1.4718      0.00000
    124       1.5639      0.00000
    125       1.6732      0.00000
    126       1.7621      0.00000
    127       2.0363      0.00000
    128       2.0522      0.00000
    129       2.1157      0.00000
    130       2.1289      0.00000
    131       2.3817      0.00000
    132       2.4164      0.00000
    133       2.4284      0.00000
    134       2.4362      0.00000
    135       2.5925      0.00000
    136       2.7083      0.00000
    137       2.7169      0.00000
    138       2.8423      0.00000
    139       2.9260      0.00000
    140       2.9334      0.00000
    141       3.0069      0.00000
    142       3.0903      0.00000
    143       3.1636      0.00000
    144       3.2268      0.00000
    145       3.2352      0.00000
    146       3.2473      0.00000
    147       3.4829      0.00000
    148       3.4835      0.00000
    149       3.4970      0.00000
    150       3.6586      0.00000
    151       3.7203      0.00000
    152       3.7998      0.00000
    153       3.9841      0.00000
    154       4.0216      0.00000
    155       4.1318      0.00000
    156       4.1433      0.00000
    157       4.2610      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0552      1.00000
      2     -21.8002      1.00000
      3     -21.4455      1.00000
      4     -21.4006      1.00000
      5     -20.7270      1.00000
      6     -20.6531      1.00000
      7     -20.3540      1.00000
      8     -20.2977      1.00000
      9     -20.2847      1.00000
     10     -19.7551      1.00000
     11     -19.2460      1.00000
     12     -19.2342      1.00000
     13     -19.0262      1.00000
     14     -19.0203      1.00000
     15     -18.2039      1.00000
     16     -18.1321      1.00000
     17     -17.6494      1.00000
     18     -17.6472      1.00000
     19     -17.5218      1.00000
     20     -17.4517      1.00000
     21     -17.1650      1.00000
     22     -17.1568      1.00000
     23     -17.0710      1.00000
     24     -16.2116      1.00000
     25     -16.1930      1.00000
     26     -15.7017      1.00000
     27     -15.1543      1.00000
     28     -15.1433      1.00000
     29     -14.8332      1.00000
     30     -14.8256      1.00000
     31     -14.6116      1.00000
     32     -14.5721      1.00000
     33     -14.0376      1.00000
     34     -13.9876      1.00000
     35     -13.1879      1.00000
     36     -13.1435      1.00000
     37     -12.9234      1.00000
     38     -12.9120      1.00000
     39     -12.7289      1.00000
     40     -12.7003      1.00000
     41     -12.3525      1.00000
     42     -12.3454      1.00000
     43     -11.9401      1.00000
     44     -11.3397      1.00000
     45     -11.2799      1.00000
     46     -11.0457      1.00000
     47     -11.0240      1.00000
     48     -10.8816      1.00000
     49     -10.4264      1.00000
     50     -10.3914      1.00000
     51     -10.3090      1.00000
     52     -10.0901      1.00000
     53     -10.0592      1.00000
     54      -9.8932      1.00000
     55      -9.8849      1.00000
     56      -9.8409      1.00000
     57      -9.5327      1.00000
     58      -9.5316      1.00000
     59      -9.4848      1.00000
     60      -9.4181      1.00000
     61      -9.4158      1.00000
     62      -9.3970      1.00000
     63      -9.1003      1.00000
     64      -9.0849      1.00000
     65      -9.0487      1.00000
     66      -8.7585      1.00000
     67      -8.6916      1.00000
     68      -8.6525      1.00000
     69      -8.5538      1.00000
     70      -8.3243      1.00000
     71      -8.3038      1.00000
     72      -8.1362      1.00000
     73      -8.1327      1.00000
     74      -8.0920      1.00000
     75      -8.0657      1.00000
     76      -7.9894      1.00000
     77      -7.9682      1.00000
     78      -7.9593      1.00000
     79      -7.5438      1.00000
     80      -7.2242      1.00000
     81      -7.1619      1.00000
     82      -7.0511      1.00000
     83      -6.9587      1.00000
     84      -6.9547      1.00000
     85      -6.7321      1.00000
     86      -6.7101      1.00000
     87      -6.3585      1.00000
     88      -6.3026      1.00000
     89      -6.1362      1.00000
     90      -6.0102      1.00000
     91      -5.8211      1.00000
     92      -5.5405      1.00000
     93      -5.4884      1.00000
     94      -5.3173      1.00000
     95      -5.2465      1.00000
     96      -5.0569      1.00000
     97      -4.9514      1.00000
     98      -4.9206      1.00000
     99      -4.5008      1.00000
    100      -4.4014      1.00000
    101      -4.2374      1.00000
    102      -4.0538      1.00000
    103      -3.5390      1.00000
    104      -3.4010      1.00000
    105      -3.0707      1.00000
    106      -2.4779      0.00000
    107      -1.5770      0.00000
    108      -1.5345      0.00000
    109      -0.8517      0.00000
    110      -0.7494      0.00000
    111      -0.7315      0.00000
    112      -0.3896      0.00000
    113      -0.3593      0.00000
    114      -0.3505      0.00000
    115      -0.3326      0.00000
    116       0.4470      0.00000
    117       0.4829      0.00000
    118       0.8615      0.00000
    119       1.1965      0.00000
    120       1.3007      0.00000
    121       1.4040      0.00000
    122       1.4492      0.00000
    123       1.5661      0.00000
    124       1.7582      0.00000
    125       1.8051      0.00000
    126       1.8366      0.00000
    127       1.8452      0.00000
    128       1.9859      0.00000
    129       2.0874      0.00000
    130       2.1895      0.00000
    131       2.2999      0.00000
    132       2.4719      0.00000
    133       2.5261      0.00000
    134       2.5849      0.00000
    135       2.6200      0.00000
    136       2.6541      0.00000
    137       2.8066      0.00000
    138       2.9646      0.00000
    139       2.9844      0.00000
    140       3.0840      0.00000
    141       3.1476      0.00000
    142       3.3148      0.00000
    143       3.3390      0.00000
    144       3.4743      0.00000
    145       3.5279      0.00000
    146       3.5608      0.00000
    147       3.6110      0.00000
    148       3.6266      0.00000
    149       3.6613      0.00000
    150       3.6677      0.00000
    151       3.8020      0.00000
    152       3.8196      0.00000
    153       3.8871      0.00000
    154       3.9012      0.00000
    155       3.9417      0.00000
    156       3.9905      0.00000
    157       4.0069      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0808      1.00000
      2     -21.7134      1.00000
      3     -21.5936      1.00000
      4     -21.1174      1.00000
      5     -21.0715      1.00000
      6     -20.5848      1.00000
      7     -20.4742      1.00000
      8     -20.3581      1.00000
      9     -19.8102      1.00000
     10     -19.8087      1.00000
     11     -19.4441      1.00000
     12     -19.4095      1.00000
     13     -18.7353      1.00000
     14     -18.7334      1.00000
     15     -18.3797      1.00000
     16     -18.3384      1.00000
     17     -18.1965      1.00000
     18     -17.4364      1.00000
     19     -17.3604      1.00000
     20     -17.3557      1.00000
     21     -17.2844      1.00000
     22     -16.8900      1.00000
     23     -16.8293      1.00000
     24     -16.6886      1.00000
     25     -15.7474      1.00000
     26     -15.6595      1.00000
     27     -15.3256      1.00000
     28     -15.3176      1.00000
     29     -15.0245      1.00000
     30     -14.6149      1.00000
     31     -14.5662      1.00000
     32     -14.3303      1.00000
     33     -14.2584      1.00000
     34     -13.9027      1.00000
     35     -13.8970      1.00000
     36     -12.8974      1.00000
     37     -12.8720      1.00000
     38     -12.7472      1.00000
     39     -12.7470      1.00000
     40     -12.4540      1.00000
     41     -12.4427      1.00000
     42     -12.0915      1.00000
     43     -12.0433      1.00000
     44     -11.3732      1.00000
     45     -11.3690      1.00000
     46     -11.3061      1.00000
     47     -10.7006      1.00000
     48     -10.6648      1.00000
     49     -10.3892      1.00000
     50     -10.3434      1.00000
     51     -10.3235      1.00000
     52     -10.2475      1.00000
     53     -10.2275      1.00000
     54     -10.1812      1.00000
     55     -10.1088      1.00000
     56      -9.8201      1.00000
     57      -9.6284      1.00000
     58      -9.3849      1.00000
     59      -9.2768      1.00000
     60      -9.1807      1.00000
     61      -9.1548      1.00000
     62      -9.1394      1.00000
     63      -9.1061      1.00000
     64      -9.0917      1.00000
     65      -9.0365      1.00000
     66      -8.9234      1.00000
     67      -8.8764      1.00000
     68      -8.8663      1.00000
     69      -8.5984      1.00000
     70      -8.5818      1.00000
     71      -8.5127      1.00000
     72      -8.3182      1.00000
     73      -8.2585      1.00000
     74      -7.9380      1.00000
     75      -7.9134      1.00000
     76      -7.6949      1.00000
     77      -7.6314      1.00000
     78      -7.6016      1.00000
     79      -7.5573      1.00000
     80      -7.4422      1.00000
     81      -7.4250      1.00000
     82      -7.2270      1.00000
     83      -7.1422      1.00000
     84      -6.6731      1.00000
     85      -6.6496      1.00000
     86      -6.5400      1.00000
     87      -6.5163      1.00000
     88      -6.1508      1.00000
     89      -6.1143      1.00000
     90      -5.9958      1.00000
     91      -5.9488      1.00000
     92      -5.9363      1.00000
     93      -5.4835      1.00000
     94      -5.3027      1.00000
     95      -5.1762      1.00000
     96      -5.0413      1.00000
     97      -4.9012      1.00000
     98      -4.5874      1.00000
     99      -4.5651      1.00000
    100      -4.4100      1.00000
    101      -4.2567      1.00000
    102      -4.1325      1.00000
    103      -3.5589      1.00000
    104      -3.3886      1.00000
    105      -2.9741      1.00000
    106      -2.4848      0.00000
    107      -1.8928      0.00000
    108      -1.0189      0.00000
    109      -0.9572      0.00000
    110      -0.9377      0.00000
    111      -0.6558      0.00000
    112      -0.6528      0.00000
    113      -0.5531      0.00000
    114      -0.5192      0.00000
    115       0.4380      0.00000
    116       0.4605      0.00000
    117       0.5482      0.00000
    118       0.8530      0.00000
    119       1.1291      0.00000
    120       1.1558      0.00000
    121       1.2040      0.00000
    122       1.3444      0.00000
    123       1.6571      0.00000
    124       1.7325      0.00000
    125       1.7901      0.00000
    126       1.8667      0.00000
    127       1.9859      0.00000
    128       2.0693      0.00000
    129       2.1211      0.00000
    130       2.2468      0.00000
    131       2.3090      0.00000
    132       2.3298      0.00000
    133       2.5387      0.00000
    134       2.6610      0.00000
    135       2.7743      0.00000
    136       2.7956      0.00000
    137       2.8356      0.00000
    138       2.8636      0.00000
    139       2.8920      0.00000
    140       3.0434      0.00000
    141       3.0739      0.00000
    142       3.1506      0.00000
    143       3.2445      0.00000
    144       3.2830      0.00000
    145       3.4226      0.00000
    146       3.4402      0.00000
    147       3.5261      0.00000
    148       3.5980      0.00000
    149       3.6327      0.00000
    150       3.7779      0.00000
    151       3.8207      0.00000
    152       3.8434      0.00000
    153       3.8818      0.00000
    154       3.9883      0.00000
    155       4.0214      0.00000
    156       4.0589      0.00000
    157       4.1178      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0098      1.00000
      2     -21.8178      1.00000
      3     -21.6684      1.00000
      4     -21.1327      1.00000
      5     -20.7838      1.00000
      6     -20.7400      1.00000
      7     -20.2394      1.00000
      8     -20.1953      1.00000
      9     -20.0058      1.00000
     10     -19.9978      1.00000
     11     -19.7112      1.00000
     12     -19.5951      1.00000
     13     -18.6420      1.00000
     14     -18.5207      1.00000
     15     -18.1037      1.00000
     16     -18.0515      1.00000
     17     -17.8697      1.00000
     18     -17.8637      1.00000
     19     -17.5691      1.00000
     20     -17.5234      1.00000
     21     -16.9977      1.00000
     22     -16.9734      1.00000
     23     -16.8939      1.00000
     24     -16.8615      1.00000
     25     -15.8443      1.00000
     26     -15.6271      1.00000
     27     -15.5921      1.00000
     28     -15.5797      1.00000
     29     -14.9778      1.00000
     30     -14.3006      1.00000
     31     -14.2589      1.00000
     32     -14.0236      1.00000
     33     -13.7100      1.00000
     34     -13.6954      1.00000
     35     -13.5725      1.00000
     36     -13.5346      1.00000
     37     -13.3581      1.00000
     38     -13.3110      1.00000
     39     -13.0938      1.00000
     40     -12.3773      1.00000
     41     -11.9264      1.00000
     42     -11.8690      1.00000
     43     -11.8327      1.00000
     44     -11.7379      1.00000
     45     -11.4123      1.00000
     46     -11.3994      1.00000
     47     -10.8824      1.00000
     48     -10.8636      1.00000
     49     -10.5637      1.00000
     50     -10.4488      1.00000
     51     -10.2770      1.00000
     52      -9.9935      1.00000
     53      -9.9607      1.00000
     54      -9.8864      1.00000
     55      -9.7697      1.00000
     56      -9.7284      1.00000
     57      -9.7171      1.00000
     58      -9.5397      1.00000
     59      -9.5239      1.00000
     60      -9.5068      1.00000
     61      -9.4909      1.00000
     62      -9.1891      1.00000
     63      -9.1234      1.00000
     64      -8.8185      1.00000
     65      -8.7935      1.00000
     66      -8.7347      1.00000
     67      -8.7343      1.00000
     68      -8.6600      1.00000
     69      -8.4463      1.00000
     70      -8.4374      1.00000
     71      -8.3194      1.00000
     72      -8.2939      1.00000
     73      -8.2036      1.00000
     74      -8.1917      1.00000
     75      -8.1184      1.00000
     76      -8.0639      1.00000
     77      -7.8118      1.00000
     78      -7.7848      1.00000
     79      -7.6778      1.00000
     80      -7.5552      1.00000
     81      -7.3201      1.00000
     82      -7.2790      1.00000
     83      -6.7848      1.00000
     84      -6.6462      1.00000
     85      -6.6321      1.00000
     86      -6.5023      1.00000
     87      -6.3111      1.00000
     88      -6.2247      1.00000
     89      -6.2088      1.00000
     90      -6.0521      1.00000
     91      -5.7657      1.00000
     92      -5.5820      1.00000
     93      -5.5113      1.00000
     94      -5.4339      1.00000
     95      -5.2682      1.00000
     96      -4.9647      1.00000
     97      -4.9638      1.00000
     98      -4.9233      1.00000
     99      -4.6043      1.00000
    100      -4.4128      1.00000
    101      -4.2397      1.00000
    102      -4.2169      1.00000
    103      -3.4901      1.00000
    104      -3.4452      1.00000
    105      -2.7850      1.00000
    106      -2.4817      0.00000
    107      -2.1436      0.00000
    108      -0.9325      0.00000
    109      -0.9218      0.00000
    110      -0.8877      0.00000
    111      -0.8856      0.00000
    112      -0.2311      0.00000
    113      -0.2281      0.00000
    114      -0.0600      0.00000
    115      -0.0459      0.00000
    116       0.2390      0.00000
    117       0.2651      0.00000
    118       0.7758      0.00000
    119       0.8831      0.00000
    120       0.9339      0.00000
    121       1.0671      0.00000
    122       1.3594      0.00000
    123       1.7088      0.00000
    124       1.7409      0.00000
    125       1.8462      0.00000
    126       1.9840      0.00000
    127       1.9907      0.00000
    128       2.1540      0.00000
    129       2.1548      0.00000
    130       2.2769      0.00000
    131       2.4294      0.00000
    132       2.5032      0.00000
    133       2.5543      0.00000
    134       2.7939      0.00000
    135       2.8712      0.00000
    136       2.9927      0.00000
    137       3.0305      0.00000
    138       3.0577      0.00000
    139       3.0738      0.00000
    140       3.0740      0.00000
    141       3.1011      0.00000
    142       3.1829      0.00000
    143       3.2670      0.00000
    144       3.3046      0.00000
    145       3.4275      0.00000
    146       3.4766      0.00000
    147       3.4772      0.00000
    148       3.5081      0.00000
    149       3.5438      0.00000
    150       3.5657      0.00000
    151       3.5720      0.00000
    152       3.6426      0.00000
    153       3.7012      0.00000
    154       3.9001      0.00000
    155       4.0049      0.00000
    156       4.0262      0.00000
    157       4.0482      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8233   -2.8514   -2.1992    2.8634   -0.6726   16.9829    0.1567    0.1480    0.2219   -0.3698
x    -3.1642    0.1290   -0.1192    0.0290    0.0252   -2.9490   -0.0439   -0.0206    0.0234   -0.0086
x    -0.0957   -0.0037    0.0000   -0.0009    0.0024   -0.0239    0.0006   -0.0005    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8233    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0012    0.0007    0.0000   -0.0957   -0.0190    0.0587   -0.0338
y     0.0964   -3.1642   -0.4054    0.0484   -1.3158   -0.4598
z   201.8233    1.1701    0.0632    0.0349    0.0147    0.0803   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1112   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0015    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1478
z    -0.2813    0.0154    0.0344    0.0826   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5082   -3.7608    5.6945   -1.8985   16.9608    1.7884   -0.4600   -0.2014    0.1672
x    -2.7707    0.0346   -0.0401    0.0172    0.0203   -2.2382   -0.0326   -0.0165    0.0238   -0.0100
x    -0.0861   -0.0033    0.0000   -0.0007    0.0022   -0.0358    0.0010   -0.0006    0.0002    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0001    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8194    6.8714   -4.6070    2.5407   16.9609    0.5527   -0.0962   -0.0421    0.0517
y    -2.7707   -0.0463    0.0324   -0.0314    0.0398   -2.2382   -0.0638    0.0302   -0.0193    0.0134
y    -0.0861   -0.0010    0.0000   -0.0001    0.0007   -0.0358   -0.0013    0.0005   -0.0003    0.0003
y    -0.0059    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2907  192.4807 -174.8072  155.8270 -137.9424  121.8973 -107.2250   93.1261  -79.1776
z    65.5671  -52.8940   41.7872  -32.5992   25.3090  -19.6192   15.1380  -11.5340    8.6005   -6.2351
z     4.3808   -2.9754    1.9350   -1.1678    0.5959   -0.1693   -0.1373    0.3385   -0.4509    0.4974
z    -0.5039    0.4912   -0.4701    0.4427   -0.4069    0.3619   -0.3105    0.2587   -0.2119    0.1736
z    -0.1437    0.1200   -0.1001    0.0829   -0.0684    0.0567   -0.0479    0.0412   -0.0356    0.0305
z    -0.0257    0.0216   -0.0181    0.0153   -0.0128    0.0105   -0.0083    0.0062   -0.0045    0.0033
z    -0.0023    0.0014   -0.0006   -0.0001    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0002   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.963   0.000   0.000   0.000   0.000   0.196   0.000   0.000
  0.000 -10.991   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.009   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.991   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.963   0.000   0.000   0.000
  0.196   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.196   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.963   0.000   0.000   0.000   0.000   0.196   0.000   0.000
  0.000 -10.991   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.009   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.991   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.963   0.000   0.000   0.000
  0.196   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.196   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.829   0.000  -0.002   0.000   0.013   0.179   0.000   0.001   0.000  -0.005  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.897   0.000  -0.031   0.000   0.000   0.126   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.897   0.000  -0.001   0.001   0.000   0.216   0.000   0.000  -0.250   0.039   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.134   0.000   0.000   0.000  -0.012   0.000   0.077   0.000
  0.013   0.000  -0.001   0.000   1.822  -0.005   0.000   0.000   0.000   0.182  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.179   0.000   0.001   0.000  -0.005   0.070   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.126   0.000   0.015   0.000   0.000   0.346   0.000  -0.007   0.000   0.000   0.000  -0.146   0.000   0.005   0.009
  0.001   0.000   0.216   0.000   0.000   0.000   0.000   0.156   0.000   0.000   0.132  -0.142   0.000  -0.083   0.000   0.000
  0.000   0.015   0.000   0.134   0.000   0.000  -0.007   0.000   0.342   0.000   0.000   0.000   0.005   0.000  -0.143   0.000
 -0.005   0.000   0.000   0.000   0.182   0.002   0.000   0.000   0.000   0.069   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.250   0.000  -0.005   0.002   0.000   0.132   0.000   0.002   0.477  -0.282   0.000  -0.149   0.000   0.000
 -0.001   0.000   0.039   0.000   0.000   0.000   0.000  -0.142   0.000   0.000  -0.282   0.236   0.000   0.119   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.146   0.000   0.005   0.000   0.000   0.000   0.076   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.083   0.000   0.000  -0.149   0.119   0.000   0.064   0.000   0.000
  0.000  -0.012   0.000   0.077   0.000   0.000   0.005   0.000  -0.143   0.000   0.000   0.000  -0.004   0.000   0.074   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.244   0.154   8.251   8.649
  2        0.863   1.782   0.000   2.645
  3        0.863   1.781   0.000   2.644
  4        0.863   1.780   0.000   2.643
  5        0.863   1.782   0.000   2.645
  6        0.863   1.782   0.000   2.645
  7        0.863   1.781   0.000   2.644
  8        0.862   1.788   0.000   2.650
  9        0.859   1.757   0.000   2.617
 10        0.862   1.787   0.000   2.649
 11        0.863   1.781   0.000   2.644
 12        0.863   1.781   0.000   2.644
 13        0.863   1.783   0.000   2.645
 14        0.859   1.761   0.000   2.621
 15        0.859   1.761   0.000   2.620
 16        0.863   1.782   0.000   2.644
 17        0.863   1.782   0.000   2.645
 18        0.863   1.782   0.000   2.645
 19        0.863   1.784   0.000   2.647
 20        0.862   1.790   0.000   2.652
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.646
 23        0.863   1.778   0.000   2.641
 24        0.863   1.782   0.000   2.645
 25        0.863   1.782   0.000   2.645
 26        0.863   1.782   0.000   2.646
 27        0.863   1.784   0.000   2.647
 28        0.862   1.790   0.000   2.652
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.645
 31        0.863   1.782   0.000   2.645
 32        0.863   1.782   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.621
 35        0.863   1.783   0.000   2.645
 36        0.863   1.781   0.000   2.644
 37        0.863   1.781   0.000   2.644
 38        0.862   1.787   0.000   2.649
 39        0.859   1.757   0.000   2.617
 40        0.862   1.788   0.000   2.650
 41        0.863   1.781   0.000   2.644
 42        0.863   1.782   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.643
 45        0.863   1.781   0.000   2.644
 46        0.863   1.782   0.000   2.645
 47        0.863   1.782   0.000   2.646
 48        0.863   1.782   0.000   2.645
 49        0.863   1.782   0.000   2.645
 50        0.863   1.778   0.000   2.641
 51        0.863   1.783   0.000   2.646
------------------------------------------------
tot       43.366  89.152   8.251 140.770
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.58: CPU time   19.39
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  269.35: CPU time   67.89
    STRESS:  VPU time  808.75: CPU time  205.25
    FORCOR:  VPU time    7.43: CPU time    7.43
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.13: CPU time    0.13
 d Force = 0.1674079E-04[ 0.631E-05, 0.272E-04]  d Energy = 0.8331766E-04-0.666E-04
 d Force = 0.6090360E+00[ 0.609E+00, 0.609E+00]  d Ewald  =-0.4600429E+01 0.521E+01


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458142 eV

  energy  without entropy=     -462.458142  energy(sigma->0) =     -462.458142
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40858.86  40858.86 -47702.06      0.00      0.00      0.00
  Hartree  40315.74  40315.74 -39691.77      0.00      0.00      0.00
  E(xc)     -773.50   -773.50   -801.58      0.00      0.00      0.00
  Local   -83445.43 -83445.43  84714.33      0.00      0.00      0.00
  n-local   -221.32   -221.14   -215.28     -0.13      0.00      0.00
  augment     20.46     20.47     22.30      0.00      0.00      0.00
  Kinetic   3150.25   3153.74   3581.12     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.44     -0.44     -0.28      0.00      0.00      0.00
  in kB       -0.27     -0.27     -0.17      0.00      0.00      0.00
  external pressure =       -0.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.360656762  0.000001549  0.000000000     0.080901844  0.046708758  0.000000000
    -6.180333689 10.704639041  0.000000000    -0.000000012  0.093417436  0.000000000
     0.000000000  0.000000000 19.937530354     0.000000000  0.000000000  0.050156663

  length of vectors
    12.360656762 12.360656193 19.937530354     0.093417431  0.093417436  0.050156663


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.812E-06 0.379E-06 -.109E+04   0.322E-05 -.175E-04 0.109E+04   0.272E-26 -.529E-22 0.129E+00   0.692E-09 0.206E-09 0.443E-02
   0.118E+01 0.871E+01 0.119E+02   -.120E+01 -.875E+01 -.119E+02   -.183E-03 0.649E-01 0.180E-02   0.588E-03 -.769E-03 0.213E-03
   0.125E+02 0.157E+02 0.177E+02   -.126E+02 -.159E+02 -.177E+02   0.393E-01 0.132E+00 -.345E-01   -.169E-03 0.167E-02 0.242E-03
   0.199E+02 0.300E+01 0.177E+02   -.200E+02 -.297E+01 -.177E+02   0.134E+00 -.320E-01 -.345E-01   0.136E-02 -.980E-03 0.246E-03
   0.813E+01 -.334E+01 0.119E+02   -.817E+01 0.334E+01 -.119E+02   0.561E-01 -.326E-01 0.180E-02   -.372E-03 0.888E-03 0.218E-03
   -.232E-04 0.414E-04 0.964E+01   0.111E-03 -.651E-04 -.965E+01   0.173E-17 0.434E-18 0.157E-01   -.966E-08 -.503E-05 0.430E-03
   -.118E+01 0.871E+01 0.119E+02   0.120E+01 -.875E+01 -.119E+02   0.183E-03 0.649E-01 0.180E-02   -.588E-03 -.769E-03 0.213E-03
   -.442E-04 0.320E+02 0.274E+02   0.108E-03 -.327E+02 -.276E+02   -.347E-06 0.699E+00 0.194E+00   0.683E-07 -.211E-02 0.116E-02
   0.426E+02 0.246E+02 0.681E+02   -.437E+02 -.252E+02 -.700E+02   0.109E+01 0.629E+00 0.186E+01   0.917E-04 0.547E-04 0.270E-02
   0.277E+02 -.160E+02 0.274E+02   -.283E+02 0.163E+02 -.276E+02   0.606E+00 -.350E+00 0.194E+00   -.183E-02 0.105E-02 0.116E-02
   0.695E+01 -.537E+01 0.119E+02   -.698E+01 0.541E+01 -.119E+02   0.563E-01 -.323E-01 0.180E-02   -.960E-03 -.130E-03 0.214E-03
   -.757E+00 -.437E+00 0.110E+02   0.742E+00 0.428E+00 -.110E+02   0.216E-01 0.124E-01 0.644E-02   0.544E-03 0.314E-03 0.176E-03
   -.125E+02 0.157E+02 0.177E+02   0.126E+02 -.159E+02 -.177E+02   -.393E-01 0.132E+00 -.345E-01   0.169E-03 0.167E-02 0.242E-03
   -.426E+02 0.246E+02 0.681E+02   0.437E+02 -.252E+02 -.700E+02   -.109E+01 0.629E+00 0.186E+01   -.917E-04 0.546E-04 0.270E-02
   0.918E-05 -.491E+02 0.681E+02   0.616E-04 0.504E+02 -.700E+02   0.624E-06 -.126E+01 0.186E+01   -.384E-07 -.112E-03 0.269E-02
   0.732E+01 -.187E+02 0.177E+02   -.744E+01 0.188E+02 -.177E+02   0.946E-01 -.100E+00 -.345E-01   0.153E-02 -.694E-03 0.241E-03
   -.775E-04 -.552E+01 0.103E+02   0.122E-04 0.555E+01 -.103E+02   0.877E-08 -.177E-01 -.783E-02   0.483E-08 -.124E-03 0.314E-03
   -.478E+01 0.276E+01 0.103E+02   0.481E+01 -.278E+01 -.103E+02   -.153E-01 0.885E-02 -.783E-02   -.107E-03 0.654E-04 0.316E-03
   -.199E+02 0.300E+01 0.177E+02   0.200E+02 -.297E+01 -.177E+02   -.134E+00 -.320E-01 -.345E-01   -.136E-02 -.980E-03 0.246E-03
   -.277E+02 -.160E+02 0.274E+02   0.283E+02 0.163E+02 -.276E+02   -.606E+00 -.350E+00 0.194E+00   0.183E-02 0.105E-02 0.116E-02
   -.732E+01 -.187E+02 0.177E+02   0.744E+01 0.188E+02 -.177E+02   -.946E-01 -.100E+00 -.345E-01   -.153E-02 -.694E-03 0.241E-03
   0.757E+00 -.437E+00 0.110E+02   -.742E+00 0.428E+00 -.110E+02   -.216E-01 0.124E-01 0.644E-02   -.544E-03 0.314E-03 0.176E-03
   0.478E+01 0.276E+01 0.103E+02   -.481E+01 -.278E+01 -.103E+02   0.153E-01 0.885E-02 -.783E-02   0.107E-03 0.654E-04 0.316E-03
   -.496E-04 0.874E+00 0.110E+02   0.822E-04 -.856E+00 -.110E+02   0.123E-07 -.249E-01 0.644E-02   0.218E-07 -.627E-03 0.182E-03
   -.813E+01 -.334E+01 0.119E+02   0.817E+01 0.334E+01 -.119E+02   -.561E-01 -.326E-01 0.180E-02   0.372E-03 0.888E-03 0.218E-03
   -.695E+01 -.537E+01 0.119E+02   0.698E+01 0.541E+01 -.119E+02   -.563E-01 -.323E-01 0.180E-02   0.960E-03 -.130E-03 0.214E-03
   0.732E+01 0.187E+02 0.177E+02   -.744E+01 -.188E+02 -.177E+02   0.946E-01 0.100E+00 -.345E-01   0.153E-02 0.694E-03 0.241E-03
   0.277E+02 0.160E+02 0.274E+02   -.283E+02 -.163E+02 -.276E+02   0.606E+00 0.350E+00 0.194E+00   -.183E-02 -.105E-02 0.116E-02
   0.199E+02 -.300E+01 0.177E+02   -.200E+02 0.297E+01 -.177E+02   0.134E+00 0.320E-01 -.345E-01   0.136E-02 0.980E-03 0.246E-03
   0.478E+01 -.276E+01 0.103E+02   -.481E+01 0.278E+01 -.103E+02   0.153E-01 -.885E-02 -.783E-02   0.107E-03 -.654E-04 0.316E-03
   0.272E-04 0.552E+01 0.103E+02   -.530E-04 -.555E+01 -.103E+02   -.877E-08 0.177E-01 -.783E-02   -.441E-08 0.124E-03 0.314E-03
   -.732E+01 0.187E+02 0.177E+02   0.744E+01 -.188E+02 -.177E+02   -.946E-01 0.100E+00 -.345E-01   -.153E-02 0.694E-03 0.241E-03
   -.143E-04 0.491E+02 0.681E+02   -.701E-04 -.504E+02 -.700E+02   -.624E-06 0.126E+01 0.186E+01   0.393E-07 0.112E-03 0.269E-02
   0.426E+02 -.246E+02 0.681E+02   -.437E+02 0.252E+02 -.700E+02   0.109E+01 -.629E+00 0.186E+01   0.917E-04 -.546E-04 0.270E-02
   0.125E+02 -.157E+02 0.177E+02   -.126E+02 0.159E+02 -.177E+02   0.393E-01 -.132E+00 -.345E-01   -.169E-03 -.167E-02 0.242E-03
   0.757E+00 0.437E+00 0.110E+02   -.742E+00 -.428E+00 -.110E+02   -.216E-01 -.124E-01 0.644E-02   -.544E-03 -.314E-03 0.176E-03
   -.695E+01 0.537E+01 0.119E+02   0.698E+01 -.541E+01 -.119E+02   -.563E-01 0.323E-01 0.180E-02   0.960E-03 0.130E-03 0.214E-03
   -.277E+02 0.160E+02 0.274E+02   0.283E+02 -.163E+02 -.276E+02   -.606E+00 0.350E+00 0.194E+00   0.183E-02 -.105E-02 0.116E-02
   -.426E+02 -.246E+02 0.681E+02   0.437E+02 0.252E+02 -.700E+02   -.109E+01 -.629E+00 0.186E+01   -.917E-04 -.547E-04 0.270E-02
   0.737E-04 -.320E+02 0.274E+02   -.489E-04 0.327E+02 -.276E+02   0.347E-06 -.699E+00 0.194E+00   -.675E-07 0.211E-02 0.116E-02
   0.118E+01 -.871E+01 0.119E+02   -.120E+01 0.875E+01 -.119E+02   -.183E-03 -.649E-01 0.180E-02   0.588E-03 0.769E-03 0.213E-03
   0.663E-05 -.979E-05 0.964E+01   -.120E-03 0.376E-04 -.965E+01   -.130E-17 -.867E-18 0.157E-01   0.975E-08 0.503E-05 0.430E-03
   -.813E+01 0.334E+01 0.119E+02   0.817E+01 -.334E+01 -.119E+02   -.561E-01 0.326E-01 0.180E-02   0.372E-03 -.888E-03 0.218E-03
   -.199E+02 -.300E+01 0.177E+02   0.200E+02 0.297E+01 -.177E+02   -.134E+00 0.320E-01 -.345E-01   -.136E-02 0.980E-03 0.246E-03
   -.125E+02 -.157E+02 0.177E+02   0.126E+02 0.159E+02 -.177E+02   -.393E-01 -.132E+00 -.345E-01   0.169E-03 -.167E-02 0.242E-03
   -.118E+01 -.871E+01 0.119E+02   0.120E+01 0.875E+01 -.119E+02   0.183E-03 -.649E-01 0.180E-02   -.588E-03 0.769E-03 0.213E-03
   0.695E+01 0.537E+01 0.119E+02   -.698E+01 -.541E+01 -.119E+02   0.563E-01 0.323E-01 0.180E-02   -.960E-03 0.130E-03 0.214E-03
   0.813E+01 0.334E+01 0.119E+02   -.817E+01 -.334E+01 -.119E+02   0.561E-01 0.326E-01 0.180E-02   -.372E-03 -.888E-03 0.218E-03
   0.484E-04 -.874E+00 0.110E+02   -.825E-04 0.856E+00 -.110E+02   -.123E-07 0.249E-01 0.644E-02   -.224E-07 0.627E-03 0.182E-03
   -.478E+01 -.276E+01 0.103E+02   0.481E+01 0.278E+01 -.103E+02   -.153E-01 -.885E-02 -.783E-02   -.107E-03 -.654E-04 0.316E-03
   -.757E+00 0.437E+00 0.110E+02   0.742E+00 -.428E+00 -.110E+02   0.216E-01 -.124E-01 0.644E-02   0.544E-03 -.314E-03 0.176E-03
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.121E+02   -.163E-12 0.257E-12 0.622E-13   -.500E-15 0.531E-15 0.121E+02   0.894E-09 -.960E-09 0.369E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23606      4.99550     11.94367         0.000000      0.000000     -0.076441
      6.17994     10.70225      9.95856        -0.020196      0.022520     -0.002535
     11.12176      2.13679      9.96691        -0.019867     -0.038704     -0.003692
      9.88353      4.28148      9.96691        -0.043452      0.002147     -0.003692
      8.65019      6.42365      9.95856         0.009405     -0.028750     -0.002535
      7.41639      8.56371      9.95600         0.000000      0.000000      0.002114
     -3.70782     10.70225      9.95856         0.020196      0.022520     -0.002535
      1.23606      2.12721      9.97874         0.000000      0.036063      0.006220
     -0.01390      4.27383     10.00954        -0.005171     -0.002986      0.017565
     -1.24795      6.42965      9.97874         0.031232     -0.018032      0.006220
     -2.47402      8.56524      9.95856         0.029601      0.006230     -0.002535
     -1.23630     10.70451      9.95650         0.007005      0.004044     -0.000957
      3.71102      2.13679      9.96691         0.019867     -0.038704     -0.003692
      2.48603      4.27383     10.00954         0.005171     -0.002986      0.017565
      1.23606      6.43883     10.00954         0.000000      0.005971      0.017565
     -0.00217      8.56823      9.96691        -0.023585      0.036557     -0.003692
      7.41639      0.00101      9.95748         0.000000      0.012747      0.001662
      6.18120      2.14042      9.95748         0.011040     -0.006374      0.001662
      4.94926      4.28148      9.96691         0.043452      0.002147     -0.003692
      3.72008      6.42965      9.97874        -0.031232     -0.018032      0.006220
      2.47430      8.56823      9.96691         0.023585      0.036557     -0.003692
      3.70842     10.70451      9.95650        -0.007005      0.004044     -0.000957
      8.65159      2.14042      9.95748        -0.011040     -0.006374      0.001662
      7.41639      4.28212      9.95650         0.000000     -0.008089     -0.000957
      6.18259      6.42365      9.95856        -0.009405     -0.028750     -0.002535
      4.94614      8.56524      9.95856        -0.029601      0.006230     -0.002535
     -0.00217      1.42277      9.96691        -0.023585     -0.036557     -0.003692
     -1.24795      3.56135      9.97874         0.031232      0.018032      0.006220
     -2.47713      5.70952      9.96691        -0.043452     -0.002147     -0.003692
     -3.70907      7.85057      9.95748        -0.011040      0.006374      0.001662
     -4.94427      9.98999      9.95748         0.000000     -0.012747      0.001662
      2.47430      1.42277      9.96691         0.023585     -0.036557     -0.003692
      1.23606      3.55217     10.00954         0.000000     -0.005971      0.017565
     -0.01390      5.71716     10.00954        -0.005171      0.002986      0.017565
     -1.23890      7.85421      9.96691        -0.019867      0.038704     -0.003692
     -2.47191      9.99113      9.95650        -0.007005     -0.004044     -0.000957
      4.94614      1.42576      9.95856        -0.029601     -0.006230     -0.002535
      3.72008      3.56135      9.97874        -0.031232      0.018032      0.006220
      2.48602      5.71716     10.00954         0.005171      0.002986      0.017565
      1.23606      7.86379      9.97874         0.000000     -0.036063      0.006220
     -0.00039      9.99339      9.95856        -0.020196     -0.022520     -0.002535
      7.41639      1.42729      9.95600         0.000000      0.000000      0.002114
      6.18259      3.56735      9.95856        -0.009405      0.028750     -0.002535
      4.94926      5.70952      9.96691         0.043452     -0.002147     -0.003692
      3.71102      7.85421      9.96691         0.019867      0.038704     -0.003692
      2.47251      9.99339      9.95856         0.020196     -0.022520     -0.002535
      9.88664      1.42576      9.95856         0.029601     -0.006230     -0.002535
      8.65019      3.56735      9.95856         0.009405      0.028750     -0.002535
      7.41639      5.70888      9.95650         0.000000      0.008089     -0.000957
      6.18120      7.85057      9.95748         0.011040      0.006374      0.001662
      4.94403      9.99113      9.95650         0.007005     -0.004044     -0.000957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614     -0.012628


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.37: CPU time    1.38
    FEWALD:  VPU time    0.02: CPU time    0.01
    GENKIN:  VPU time    0.65: CPU time    0.66
    ORTHCH:  VPU time  113.20: CPU time   28.34
     LOOP+:  VPU time 3608.71: CPU time  948.74


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  VPU time    8.04: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1216.08: CPU time  315.61
 BZINTS: Fermi energy: -2.725057;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.63: CPU time   19.39
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1300.22: CPU time  343.01

 eigenvalue-minimisations  :  3185
 total energy-change (2. order) :-0.4624585E+03  (-0.2304979E-01)
 number of electron  210.0000004 magnetization    0.0001126
 augmentation part     8.1710349 magnetization    0.0001081

 Broyden mixing:
  rms(total) = 0.89027E-02    rms(broyden)= 0.88987E-02
  rms(prec ) = 0.99002E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33994.13623544
  -1/2 Hartree   DENC   =    -40921.00919397
  -V(xc)+E(xc)   XCENC  =       721.31672311
  PAW double counting   =      4056.77904452    -4092.42780767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2400.44651814
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45854305 eV

  energy without entropy =     -462.45854305  energy(sigma->0) =     -462.45854305


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.57
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1295.37: CPU time  336.55
 BZINTS: Fermi energy: -2.724883;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.61: CPU time   19.40
    MIXING:  VPU time    0.13: CPU time    0.13
    ------------------------------------------
      LOOP:  VPU time 1379.01: CPU time  363.94

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) :-0.1022152E-03  (-0.4406450E-03)
 number of electron  210.0000004 magnetization    0.0000972
 augmentation part     8.1744377 magnetization    0.0000937

 Broyden mixing:
  rms(total) = 0.51904E-02    rms(broyden)= 0.51898E-02
  rms(prec ) = 0.58710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9741
  0.9741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33994.13623544
  -1/2 Hartree   DENC   =    -40920.19739050
  -V(xc)+E(xc)   XCENC  =       721.28718696
  PAW double counting   =      4055.94630531    -4091.60169292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2401.22226319
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45864527 eV

  energy without entropy =     -462.45864527  energy(sigma->0) =     -462.45864527


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.57
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1027.41: CPU time  266.20
 BZINTS: Fermi energy: -2.725568;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time 1035.34: CPU time  274.07

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) : 0.9153302E-04  (-0.2506627E-04)
 number of electron  210.0000004 magnetization    0.0000972
 augmentation part     8.1744377 magnetization    0.0000937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33994.13623544
  -1/2 Hartree   DENC   =    -40919.66992892
  -V(xc)+E(xc)   XCENC  =       721.27240855
  PAW double counting   =      4055.77322354    -4091.42884478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2401.73462121
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45855373 eV

  energy without entropy =     -462.45855373  energy(sigma->0) =     -462.45855373


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -58.0018       2 -58.0172       3 -58.0416       4 -58.0416       5 -58.0172
       6 -58.0049       7 -58.0172       8 -58.0767       9 -58.5752      10 -58.0767
      11 -58.0172      12 -58.0038      13 -58.0416      14 -58.5752      15 -58.5752
      16 -58.0416      17 -58.0146      18 -58.0146      19 -58.0416      20 -58.0767
      21 -58.0416      22 -58.0038      23 -58.0147      24 -58.0038      25 -58.0172
      26 -58.0172      27 -58.0415      28 -58.0766      29 -58.0415      30 -58.0146
      31 -58.0146      32 -58.0415      33 -58.5752      34 -58.5752      35 -58.0415
      36 -58.0037      37 -58.0171      38 -58.0766      39 -58.5752      40 -58.0766
      41 -58.0171      42 -58.0047      43 -58.0171      44 -58.0415      45 -58.0415
      46 -58.0171      47 -58.0171      48 -58.0171      49 -58.0037      50 -58.0146
      51 -58.0037
 
 
 
 E-fermi :  -2.7256     XC(G=0):  -2.2800     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1687      1.00000
      2     -21.4032      1.00000
      3     -21.2050      1.00000
      4     -21.2050      1.00000
      5     -21.1269      1.00000
      6     -21.1269      1.00000
      7     -21.1123      1.00000
      8     -19.4323      1.00000
      9     -19.4025      1.00000
     10     -19.4025      1.00000
     11     -19.3266      1.00000
     12     -19.3266      1.00000
     13     -19.3005      1.00000
     14     -18.5049      1.00000
     15     -18.5049      1.00000
     16     -18.4749      1.00000
     17     -18.4434      1.00000
     18     -18.4166      1.00000
     19     -18.4166      1.00000
     20     -16.3896      1.00000
     21     -16.3896      1.00000
     22     -16.3056      1.00000
     23     -16.3056      1.00000
     24     -16.2747      1.00000
     25     -16.2589      1.00000
     26     -15.3792      1.00000
     27     -15.3261      1.00000
     28     -15.3261      1.00000
     29     -15.2892      1.00000
     30     -15.2892      1.00000
     31     -15.2568      1.00000
     32     -13.9814      1.00000
     33     -13.9712      1.00000
     34     -13.9712      1.00000
     35     -13.9635      1.00000
     36     -13.9621      1.00000
     37     -13.9621      1.00000
     38     -11.6738      1.00000
     39     -11.6738      1.00000
     40     -11.6010      1.00000
     41     -11.6010      1.00000
     42     -11.5938      1.00000
     43     -11.5604      1.00000
     44     -11.5225      1.00000
     45     -11.5141      1.00000
     46     -11.4575      1.00000
     47     -11.4575      1.00000
     48     -11.4215      1.00000
     49     -11.4215      1.00000
     50     -10.4124      1.00000
     51     -10.1178      1.00000
     52     -10.1178      1.00000
     53     -10.1121      1.00000
     54     -10.1076      1.00000
     55     -10.0976      1.00000
     56     -10.0976      1.00000
     57      -9.5464      1.00000
     58      -9.2376      1.00000
     59      -9.2376      1.00000
     60      -9.0685      1.00000
     61      -9.0685      1.00000
     62      -9.0531      1.00000
     63      -8.8986      1.00000
     64      -8.8986      1.00000
     65      -8.8686      1.00000
     66      -8.8686      1.00000
     67      -8.8373      1.00000
     68      -8.7861      1.00000
     69      -8.7693      1.00000
     70      -8.7693      1.00000
     71      -8.7690      1.00000
     72      -8.7557      1.00000
     73      -8.7557      1.00000
     74      -8.7339      1.00000
     75      -7.4113      1.00000
     76      -7.4113      1.00000
     77      -7.2156      1.00000
     78      -7.2156      1.00000
     79      -7.1971      1.00000
     80      -7.1808      1.00000
     81      -7.1330      1.00000
     82      -7.1330      1.00000
     83      -7.1112      1.00000
     84      -7.0233      1.00000
     85      -7.0233      1.00000
     86      -6.9583      1.00000
     87      -6.3768      1.00000
     88      -6.3768      1.00000
     89      -6.1616      1.00000
     90      -6.1237      1.00000
     91      -6.1002      1.00000
     92      -6.1002      1.00000
     93      -5.6970      1.00000
     94      -5.6970      1.00000
     95      -4.7195      1.00000
     96      -4.7195      1.00000
     97      -4.6470      1.00000
     98      -4.6470      1.00000
     99      -4.4562      1.00000
    100      -4.1213      1.00000
    101      -4.0998      1.00000
    102      -3.8647      1.00000
    103      -3.8647      1.00000
    104      -3.1859      1.00000
    105      -3.1859      1.00000
    106      -2.5034      0.00000
    107      -1.2990      0.00000
    108      -1.2990      0.00000
    109      -1.2916      0.00000
    110      -1.2831      0.00000
    111      -1.2831      0.00000
    112      -1.2665      0.00000
    113       0.4618      0.00000
    114       0.4740      0.00000
    115       0.5037      0.00000
    116       0.5037      0.00000
    117       0.5468      0.00000
    118       0.5468      0.00000
    119       0.8210      0.00000
    120       1.3972      0.00000
    121       1.3972      0.00000
    122       1.4429      0.00000
    123       1.6364      0.00000
    124       1.9306      0.00000
    125       1.9306      0.00000
    126       1.9546      0.00000
    127       2.1001      0.00000
    128       2.1877      0.00000
    129       2.1877      0.00000
    130       2.2521      0.00000
    131       2.2521      0.00000
    132       2.2630      0.00000
    133       2.3091      0.00000
    134       2.5324      0.00000
    135       2.5324      0.00000
    136       2.5540      0.00000
    137       2.7349      0.00000
    138       2.7349      0.00000
    139       2.7718      0.00000
    140       2.7882      0.00000
    141       2.9185      0.00000
    142       2.9187      0.00000
    143       2.9510      0.00000
    144       2.9512      0.00000
    145       2.9528      0.00000
    146       3.0482      0.00000
    147       3.4644      0.00000
    148       3.6289      0.00000
    149       3.6290      0.00000
    150       3.9513      0.00000
    151       3.9513      0.00000
    152       3.9589      0.00000
    153       4.0153      0.00000
    154       4.0153      0.00000
    155       4.0337      0.00000
    156       4.0956      0.00000
    157       4.2831      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1351      1.00000
      2     -21.5780      1.00000
      3     -21.3505      1.00000
      4     -21.3192      1.00000
      5     -21.0119      1.00000
      6     -20.9389      1.00000
      7     -20.7574      1.00000
      8     -19.9088      1.00000
      9     -19.8397      1.00000
     10     -19.3341      1.00000
     11     -19.3274      1.00000
     12     -19.1359      1.00000
     13     -18.8248      1.00000
     14     -18.7877      1.00000
     15     -18.7746      1.00000
     16     -18.7467      1.00000
     17     -18.0795      1.00000
     18     -18.0779      1.00000
     19     -17.7413      1.00000
     20     -16.8276      1.00000
     21     -16.7672      1.00000
     22     -16.6656      1.00000
     23     -16.6496      1.00000
     24     -16.2077      1.00000
     25     -16.1903      1.00000
     26     -15.3467      1.00000
     27     -15.3316      1.00000
     28     -15.0070      1.00000
     29     -14.9620      1.00000
     30     -14.9252      1.00000
     31     -14.8175      1.00000
     32     -14.7871      1.00000
     33     -14.4280      1.00000
     34     -14.4241      1.00000
     35     -13.4605      1.00000
     36     -13.4546      1.00000
     37     -12.9697      1.00000
     38     -12.3621      1.00000
     39     -12.3315      1.00000
     40     -12.1961      1.00000
     41     -12.1653      1.00000
     42     -11.8463      1.00000
     43     -11.8300      1.00000
     44     -11.4690      1.00000
     45     -11.4122      1.00000
     46     -10.9776      1.00000
     47     -10.9604      1.00000
     48     -10.7671      1.00000
     49     -10.7322      1.00000
     50     -10.6555      1.00000
     51     -10.6416      1.00000
     52     -10.3696      1.00000
     53      -9.8971      1.00000
     54      -9.8961      1.00000
     55      -9.8228      1.00000
     56      -9.6911      1.00000
     57      -9.4644      1.00000
     58      -9.4235      1.00000
     59      -9.3733      1.00000
     60      -9.3583      1.00000
     61      -9.3055      1.00000
     62      -9.2936      1.00000
     63      -9.0613      1.00000
     64      -9.0280      1.00000
     65      -8.9967      1.00000
     66      -8.9712      1.00000
     67      -8.8744      1.00000
     68      -8.8376      1.00000
     69      -8.8263      1.00000
     70      -8.6535      1.00000
     71      -8.6014      1.00000
     72      -8.3538      1.00000
     73      -8.3188      1.00000
     74      -7.8541      1.00000
     75      -7.8048      1.00000
     76      -7.6781      1.00000
     77      -7.5871      1.00000
     78      -7.5112      1.00000
     79      -7.4756      1.00000
     80      -7.2169      1.00000
     81      -7.0820      1.00000
     82      -7.0549      1.00000
     83      -7.0419      1.00000
     84      -6.9302      1.00000
     85      -6.7493      1.00000
     86      -6.6234      1.00000
     87      -6.5628      1.00000
     88      -6.4576      1.00000
     89      -6.3930      1.00000
     90      -5.8794      1.00000
     91      -5.8596      1.00000
     92      -5.8371      1.00000
     93      -5.7784      1.00000
     94      -5.5775      1.00000
     95      -4.9382      1.00000
     96      -4.9369      1.00000
     97      -4.5822      1.00000
     98      -4.5512      1.00000
     99      -4.4399      1.00000
    100      -4.4049      1.00000
    101      -4.2271      1.00000
    102      -3.9512      1.00000
    103      -3.6943      1.00000
    104      -3.2795      1.00000
    105      -3.1340      1.00000
    106      -2.4839      0.00000
    107      -1.4752      0.00000
    108      -1.4443      0.00000
    109      -1.0488      0.00000
    110      -1.0419      0.00000
    111      -1.0046      0.00000
    112      -0.9986      0.00000
    113      -0.3292      0.00000
    114       0.0337      0.00000
    115       0.0685      0.00000
    116       0.8307      0.00000
    117       0.9510      0.00000
    118       0.9935      0.00000
    119       1.2614      0.00000
    120       1.2692      0.00000
    121       1.3489      0.00000
    122       1.4614      0.00000
    123       1.4730      0.00000
    124       1.5651      0.00000
    125       1.6813      0.00000
    126       1.7653      0.00000
    127       2.0367      0.00000
    128       2.0537      0.00000
    129       2.1192      0.00000
    130       2.1303      0.00000
    131       2.3821      0.00000
    132       2.4197      0.00000
    133       2.4280      0.00000
    134       2.4394      0.00000
    135       2.5971      0.00000
    136       2.7160      0.00000
    137       2.7255      0.00000
    138       2.8440      0.00000
    139       2.9309      0.00000
    140       2.9337      0.00000
    141       3.0084      0.00000
    142       3.0925      0.00000
    143       3.1663      0.00000
    144       3.2267      0.00000
    145       3.2433      0.00000
    146       3.2555      0.00000
    147       3.4868      0.00000
    148       3.4868      0.00000
    149       3.5042      0.00000
    150       3.6635      0.00000
    151       3.7229      0.00000
    152       3.8037      0.00000
    153       3.9876      0.00000
    154       4.0240      0.00000
    155       4.1349      0.00000
    156       4.1461      0.00000
    157       4.2421      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0467      1.00000
      2     -21.7918      1.00000
      3     -21.4374      1.00000
      4     -21.3922      1.00000
      5     -20.7189      1.00000
      6     -20.6451      1.00000
      7     -20.3459      1.00000
      8     -20.2897      1.00000
      9     -20.2767      1.00000
     10     -19.7474      1.00000
     11     -19.2400      1.00000
     12     -19.2250      1.00000
     13     -19.0181      1.00000
     14     -19.0131      1.00000
     15     -18.1967      1.00000
     16     -18.1248      1.00000
     17     -17.6429      1.00000
     18     -17.6392      1.00000
     19     -17.5140      1.00000
     20     -17.4446      1.00000
     21     -17.1586      1.00000
     22     -17.1495      1.00000
     23     -17.0643      1.00000
     24     -16.2044      1.00000
     25     -16.1869      1.00000
     26     -15.6941      1.00000
     27     -15.1480      1.00000
     28     -15.1358      1.00000
     29     -14.8260      1.00000
     30     -14.8188      1.00000
     31     -14.6045      1.00000
     32     -14.5659      1.00000
     33     -14.0320      1.00000
     34     -13.9801      1.00000
     35     -13.1828      1.00000
     36     -13.1366      1.00000
     37     -12.9183      1.00000
     38     -12.9049      1.00000
     39     -12.7205      1.00000
     40     -12.6922      1.00000
     41     -12.3465      1.00000
     42     -12.3378      1.00000
     43     -11.9341      1.00000
     44     -11.3335      1.00000
     45     -11.2729      1.00000
     46     -11.0379      1.00000
     47     -11.0175      1.00000
     48     -10.8751      1.00000
     49     -10.4202      1.00000
     50     -10.3863      1.00000
     51     -10.3034      1.00000
     52     -10.0838      1.00000
     53     -10.0535      1.00000
     54      -9.8873      1.00000
     55      -9.8781      1.00000
     56      -9.8357      1.00000
     57      -9.5273      1.00000
     58      -9.5237      1.00000
     59      -9.4788      1.00000
     60      -9.4124      1.00000
     61      -9.4086      1.00000
     62      -9.3910      1.00000
     63      -9.0941      1.00000
     64      -9.0779      1.00000
     65      -9.0419      1.00000
     66      -8.7540      1.00000
     67      -8.6842      1.00000
     68      -8.6466      1.00000
     69      -8.5489      1.00000
     70      -8.3187      1.00000
     71      -8.2995      1.00000
     72      -8.1308      1.00000
     73      -8.1276      1.00000
     74      -8.0848      1.00000
     75      -8.0622      1.00000
     76      -7.9792      1.00000
     77      -7.9615      1.00000
     78      -7.9554      1.00000
     79      -7.5392      1.00000
     80      -7.2228      1.00000
     81      -7.1600      1.00000
     82      -7.0437      1.00000
     83      -6.9524      1.00000
     84      -6.9476      1.00000
     85      -6.7275      1.00000
     86      -6.7056      1.00000
     87      -6.3542      1.00000
     88      -6.2975      1.00000
     89      -6.1326      1.00000
     90      -6.0041      1.00000
     91      -5.8183      1.00000
     92      -5.5366      1.00000
     93      -5.4837      1.00000
     94      -5.3121      1.00000
     95      -5.2460      1.00000
     96      -5.0539      1.00000
     97      -4.9479      1.00000
     98      -4.9168      1.00000
     99      -4.5083      1.00000
    100      -4.4090      1.00000
    101      -4.2417      1.00000
    102      -4.0520      1.00000
    103      -3.5355      1.00000
    104      -3.3980      1.00000
    105      -3.0657      1.00000
    106      -2.4681      0.00000
    107      -1.5731      0.00000
    108      -1.5294      0.00000
    109      -0.8477      0.00000
    110      -0.7460      0.00000
    111      -0.7268      0.00000
    112      -0.3880      0.00000
    113      -0.3543      0.00000
    114      -0.3461      0.00000
    115      -0.3282      0.00000
    116       0.4493      0.00000
    117       0.4867      0.00000
    118       0.8632      0.00000
    119       1.1973      0.00000
    120       1.3048      0.00000
    121       1.4045      0.00000
    122       1.4532      0.00000
    123       1.5663      0.00000
    124       1.7599      0.00000
    125       1.8110      0.00000
    126       1.8384      0.00000
    127       1.8491      0.00000
    128       1.9894      0.00000
    129       2.0959      0.00000
    130       2.1920      0.00000
    131       2.3020      0.00000
    132       2.4752      0.00000
    133       2.5256      0.00000
    134       2.5865      0.00000
    135       2.6285      0.00000
    136       2.6625      0.00000
    137       2.8098      0.00000
    138       2.9658      0.00000
    139       2.9851      0.00000
    140       3.0879      0.00000
    141       3.1520      0.00000
    142       3.3147      0.00000
    143       3.3389      0.00000
    144       3.4781      0.00000
    145       3.5296      0.00000
    146       3.5638      0.00000
    147       3.6117      0.00000
    148       3.6288      0.00000
    149       3.6688      0.00000
    150       3.6762      0.00000
    151       3.8025      0.00000
    152       3.8202      0.00000
    153       3.8885      0.00000
    154       3.9014      0.00000
    155       3.9418      0.00000
    156       3.9936      0.00000
    157       4.0096      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0723      1.00000
      2     -21.7051      1.00000
      3     -21.5852      1.00000
      4     -21.1097      1.00000
      5     -21.0627      1.00000
      6     -20.5768      1.00000
      7     -20.4662      1.00000
      8     -20.3501      1.00000
      9     -19.8016      1.00000
     10     -19.8015      1.00000
     11     -19.4370      1.00000
     12     -19.4012      1.00000
     13     -18.7286      1.00000
     14     -18.7252      1.00000
     15     -18.3739      1.00000
     16     -18.3292      1.00000
     17     -18.1892      1.00000
     18     -17.4289      1.00000
     19     -17.3542      1.00000
     20     -17.3473      1.00000
     21     -17.2781      1.00000
     22     -16.8846      1.00000
     23     -16.8200      1.00000
     24     -16.6829      1.00000
     25     -15.7411      1.00000
     26     -15.6520      1.00000
     27     -15.3195      1.00000
     28     -15.3091      1.00000
     29     -15.0176      1.00000
     30     -14.6101      1.00000
     31     -14.5575      1.00000
     32     -14.3232      1.00000
     33     -14.2520      1.00000
     34     -13.8942      1.00000
     35     -13.8921      1.00000
     36     -12.8920      1.00000
     37     -12.8664      1.00000
     38     -12.7394      1.00000
     39     -12.7391      1.00000
     40     -12.4491      1.00000
     41     -12.4351      1.00000
     42     -12.0835      1.00000
     43     -12.0363      1.00000
     44     -11.3664      1.00000
     45     -11.3632      1.00000
     46     -11.2989      1.00000
     47     -10.6925      1.00000
     48     -10.6605      1.00000
     49     -10.3862      1.00000
     50     -10.3359      1.00000
     51     -10.3166      1.00000
     52     -10.2402      1.00000
     53     -10.2208      1.00000
     54     -10.1751      1.00000
     55     -10.1024      1.00000
     56      -9.8143      1.00000
     57      -9.6226      1.00000
     58      -9.3799      1.00000
     59      -9.2688      1.00000
     60      -9.1749      1.00000
     61      -9.1505      1.00000
     62      -9.1325      1.00000
     63      -9.1000      1.00000
     64      -9.0856      1.00000
     65      -9.0302      1.00000
     66      -8.9179      1.00000
     67      -8.8691      1.00000
     68      -8.8598      1.00000
     69      -8.5910      1.00000
     70      -8.5769      1.00000
     71      -8.5076      1.00000
     72      -8.3129      1.00000
     73      -8.2535      1.00000
     74      -7.9291      1.00000
     75      -7.9096      1.00000
     76      -7.6910      1.00000
     77      -7.6277      1.00000
     78      -7.5966      1.00000
     79      -7.5525      1.00000
     80      -7.4330      1.00000
     81      -7.4204      1.00000
     82      -7.2232      1.00000
     83      -7.1372      1.00000
     84      -6.6712      1.00000
     85      -6.6418      1.00000
     86      -6.5362      1.00000
     87      -6.5119      1.00000
     88      -6.1457      1.00000
     89      -6.1101      1.00000
     90      -5.9901      1.00000
     91      -5.9442      1.00000
     92      -5.9321      1.00000
     93      -5.4792      1.00000
     94      -5.2974      1.00000
     95      -5.1746      1.00000
     96      -5.0408      1.00000
     97      -4.8984      1.00000
     98      -4.5874      1.00000
     99      -4.5668      1.00000
    100      -4.4170      1.00000
    101      -4.2593      1.00000
    102      -4.1335      1.00000
    103      -3.5560      1.00000
    104      -3.3856      1.00000
    105      -2.9689      1.00000
    106      -2.4751      0.00000
    107      -1.8880      0.00000
    108      -1.0148      0.00000
    109      -0.9551      0.00000
    110      -0.9317      0.00000
    111      -0.6531      0.00000
    112      -0.6477      0.00000
    113      -0.5503      0.00000
    114      -0.5137      0.00000
    115       0.4440      0.00000
    116       0.4605      0.00000
    117       0.5512      0.00000
    118       0.8544      0.00000
    119       1.1325      0.00000
    120       1.1579      0.00000
    121       1.2070      0.00000
    122       1.3465      0.00000
    123       1.6570      0.00000
    124       1.7361      0.00000
    125       1.7981      0.00000
    126       1.8693      0.00000
    127       1.9883      0.00000
    128       2.0710      0.00000
    129       2.1204      0.00000
    130       2.2525      0.00000
    131       2.3188      0.00000
    132       2.3322      0.00000
    133       2.5429      0.00000
    134       2.6625      0.00000
    135       2.7752      0.00000
    136       2.7979      0.00000
    137       2.8384      0.00000
    138       2.8633      0.00000
    139       2.8940      0.00000
    140       3.0485      0.00000
    141       3.0815      0.00000
    142       3.1583      0.00000
    143       3.2462      0.00000
    144       3.2878      0.00000
    145       3.4228      0.00000
    146       3.4430      0.00000
    147       3.5272      0.00000
    148       3.6022      0.00000
    149       3.6315      0.00000
    150       3.7812      0.00000
    151       3.8221      0.00000
    152       3.8472      0.00000
    153       3.8911      0.00000
    154       3.9727      0.00000
    155       4.0253      0.00000
    156       4.0568      0.00000
    157       4.1226      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0013      1.00000
      2     -21.8094      1.00000
      3     -21.6601      1.00000
      4     -21.1246      1.00000
      5     -20.7761      1.00000
      6     -20.7313      1.00000
      7     -20.2320      1.00000
      8     -20.1868      1.00000
      9     -19.9971      1.00000
     10     -19.9908      1.00000
     11     -19.7033      1.00000
     12     -19.5872      1.00000
     13     -18.6346      1.00000
     14     -18.5134      1.00000
     15     -18.0984      1.00000
     16     -18.0418      1.00000
     17     -17.8633      1.00000
     18     -17.8552      1.00000
     19     -17.5638      1.00000
     20     -17.5142      1.00000
     21     -16.9910      1.00000
     22     -16.9662      1.00000
     23     -16.8870      1.00000
     24     -16.8553      1.00000
     25     -15.8368      1.00000
     26     -15.6206      1.00000
     27     -15.5840      1.00000
     28     -15.5727      1.00000
     29     -14.9713      1.00000
     30     -14.2946      1.00000
     31     -14.2519      1.00000
     32     -14.0171      1.00000
     33     -13.7022      1.00000
     34     -13.6907      1.00000
     35     -13.5649      1.00000
     36     -13.5298      1.00000
     37     -13.3540      1.00000
     38     -13.3023      1.00000
     39     -13.0843      1.00000
     40     -12.3697      1.00000
     41     -11.9228      1.00000
     42     -11.8599      1.00000
     43     -11.8264      1.00000
     44     -11.7297      1.00000
     45     -11.4058      1.00000
     46     -11.3941      1.00000
     47     -10.8778      1.00000
     48     -10.8559      1.00000
     49     -10.5580      1.00000
     50     -10.4407      1.00000
     51     -10.2714      1.00000
     52      -9.9883      1.00000
     53      -9.9548      1.00000
     54      -9.8802      1.00000
     55      -9.7619      1.00000
     56      -9.7222      1.00000
     57      -9.7106      1.00000
     58      -9.5366      1.00000
     59      -9.5182      1.00000
     60      -9.4998      1.00000
     61      -9.4833      1.00000
     62      -9.1826      1.00000
     63      -9.1178      1.00000
     64      -8.8096      1.00000
     65      -8.7898      1.00000
     66      -8.7293      1.00000
     67      -8.7289      1.00000
     68      -8.6547      1.00000
     69      -8.4404      1.00000
     70      -8.4291      1.00000
     71      -8.3123      1.00000
     72      -8.2868      1.00000
     73      -8.1986      1.00000
     74      -8.1881      1.00000
     75      -8.1132      1.00000
     76      -8.0584      1.00000
     77      -7.8063      1.00000
     78      -7.7803      1.00000
     79      -7.6733      1.00000
     80      -7.5503      1.00000
     81      -7.3152      1.00000
     82      -7.2726      1.00000
     83      -6.7788      1.00000
     84      -6.6438      1.00000
     85      -6.6263      1.00000
     86      -6.4973      1.00000
     87      -6.3103      1.00000
     88      -6.2218      1.00000
     89      -6.1995      1.00000
     90      -6.0478      1.00000
     91      -5.7588      1.00000
     92      -5.5775      1.00000
     93      -5.5070      1.00000
     94      -5.4348      1.00000
     95      -5.2660      1.00000
     96      -4.9607      1.00000
     97      -4.9603      1.00000
     98      -4.9191      1.00000
     99      -4.6059      1.00000
    100      -4.4203      1.00000
    101      -4.2450      1.00000
    102      -4.2189      1.00000
    103      -3.4874      1.00000
    104      -3.4427      1.00000
    105      -2.7797      1.00000
    106      -2.4721      0.00000
    107      -2.1387      0.00000
    108      -0.9287      0.00000
    109      -0.9183      0.00000
    110      -0.8840      0.00000
    111      -0.8801      0.00000
    112      -0.2271      0.00000
    113      -0.2251      0.00000
    114      -0.0561      0.00000
    115      -0.0430      0.00000
    116       0.2449      0.00000
    117       0.2665      0.00000
    118       0.7770      0.00000
    119       0.8875      0.00000
    120       0.9360      0.00000
    121       1.0692      0.00000
    122       1.3607      0.00000
    123       1.7109      0.00000
    124       1.7428      0.00000
    125       1.8472      0.00000
    126       1.9900      0.00000
    127       2.0000      0.00000
    128       2.1571      0.00000
    129       2.1573      0.00000
    130       2.2850      0.00000
    131       2.4301      0.00000
    132       2.5052      0.00000
    133       2.5579      0.00000
    134       2.7950      0.00000
    135       2.8738      0.00000
    136       2.9965      0.00000
    137       3.0346      0.00000
    138       3.0616      0.00000
    139       3.0753      0.00000
    140       3.0789      0.00000
    141       3.1021      0.00000
    142       3.1871      0.00000
    143       3.2660      0.00000
    144       3.3068      0.00000
    145       3.4280      0.00000
    146       3.4764      0.00000
    147       3.4799      0.00000
    148       3.5104      0.00000
    149       3.5498      0.00000
    150       3.5740      0.00000
    151       3.5742      0.00000
    152       3.6462      0.00000
    153       3.7040      0.00000
    154       3.9019      0.00000
    155       4.0047      0.00000
    156       4.0276      0.00000
    157       4.0474      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1687      1.00000
      2     -21.4032      1.00000
      3     -21.2050      1.00000
      4     -21.2050      1.00000
      5     -21.1269      1.00000
      6     -21.1269      1.00000
      7     -21.1123      1.00000
      8     -19.4323      1.00000
      9     -19.4025      1.00000
     10     -19.4025      1.00000
     11     -19.3266      1.00000
     12     -19.3266      1.00000
     13     -19.3005      1.00000
     14     -18.5049      1.00000
     15     -18.5049      1.00000
     16     -18.4749      1.00000
     17     -18.4434      1.00000
     18     -18.4166      1.00000
     19     -18.4166      1.00000
     20     -16.3896      1.00000
     21     -16.3896      1.00000
     22     -16.3056      1.00000
     23     -16.3056      1.00000
     24     -16.2747      1.00000
     25     -16.2589      1.00000
     26     -15.3792      1.00000
     27     -15.3261      1.00000
     28     -15.3261      1.00000
     29     -15.2892      1.00000
     30     -15.2892      1.00000
     31     -15.2568      1.00000
     32     -13.9814      1.00000
     33     -13.9712      1.00000
     34     -13.9712      1.00000
     35     -13.9635      1.00000
     36     -13.9621      1.00000
     37     -13.9621      1.00000
     38     -11.6738      1.00000
     39     -11.6738      1.00000
     40     -11.6010      1.00000
     41     -11.6010      1.00000
     42     -11.5938      1.00000
     43     -11.5604      1.00000
     44     -11.5225      1.00000
     45     -11.5141      1.00000
     46     -11.4575      1.00000
     47     -11.4575      1.00000
     48     -11.4215      1.00000
     49     -11.4215      1.00000
     50     -10.4124      1.00000
     51     -10.1178      1.00000
     52     -10.1178      1.00000
     53     -10.1121      1.00000
     54     -10.1076      1.00000
     55     -10.0976      1.00000
     56     -10.0976      1.00000
     57      -9.5464      1.00000
     58      -9.2376      1.00000
     59      -9.2376      1.00000
     60      -9.0685      1.00000
     61      -9.0685      1.00000
     62      -9.0531      1.00000
     63      -8.8986      1.00000
     64      -8.8986      1.00000
     65      -8.8686      1.00000
     66      -8.8686      1.00000
     67      -8.8373      1.00000
     68      -8.7861      1.00000
     69      -8.7693      1.00000
     70      -8.7693      1.00000
     71      -8.7690      1.00000
     72      -8.7557      1.00000
     73      -8.7557      1.00000
     74      -8.7339      1.00000
     75      -7.4113      1.00000
     76      -7.4113      1.00000
     77      -7.2156      1.00000
     78      -7.2156      1.00000
     79      -7.1971      1.00000
     80      -7.1808      1.00000
     81      -7.1330      1.00000
     82      -7.1330      1.00000
     83      -7.1112      1.00000
     84      -7.0233      1.00000
     85      -7.0233      1.00000
     86      -6.9583      1.00000
     87      -6.3768      1.00000
     88      -6.3768      1.00000
     89      -6.1616      1.00000
     90      -6.1237      1.00000
     91      -6.1002      1.00000
     92      -6.1002      1.00000
     93      -5.6970      1.00000
     94      -5.6970      1.00000
     95      -4.7195      1.00000
     96      -4.7195      1.00000
     97      -4.6470      1.00000
     98      -4.6470      1.00000
     99      -4.4562      1.00000
    100      -4.1213      1.00000
    101      -4.0998      1.00000
    102      -3.8647      1.00000
    103      -3.8647      1.00000
    104      -3.1859      1.00000
    105      -3.1859      1.00000
    106      -2.5034      0.00000
    107      -1.2990      0.00000
    108      -1.2990      0.00000
    109      -1.2916      0.00000
    110      -1.2831      0.00000
    111      -1.2831      0.00000
    112      -1.2665      0.00000
    113       0.4618      0.00000
    114       0.4741      0.00000
    115       0.5037      0.00000
    116       0.5037      0.00000
    117       0.5468      0.00000
    118       0.5468      0.00000
    119       0.8215      0.00000
    120       1.3976      0.00000
    121       1.3976      0.00000
    122       1.4442      0.00000
    123       1.6331      0.00000
    124       1.9313      0.00000
    125       1.9313      0.00000
    126       1.9553      0.00000
    127       2.1001      0.00000
    128       2.1877      0.00000
    129       2.1877      0.00000
    130       2.2521      0.00000
    131       2.2521      0.00000
    132       2.2630      0.00000
    133       2.3094      0.00000
    134       2.5329      0.00000
    135       2.5329      0.00000
    136       2.5535      0.00000
    137       2.7360      0.00000
    138       2.7360      0.00000
    139       2.7728      0.00000
    140       2.7867      0.00000
    141       2.9157      0.00000
    142       2.9159      0.00000
    143       2.9477      0.00000
    144       2.9479      0.00000
    145       2.9497      0.00000
    146       3.0462      0.00000
    147       3.4632      0.00000
    148       3.6286      0.00000
    149       3.6286      0.00000
    150       3.9494      0.00000
    151       3.9495      0.00000
    152       3.9572      0.00000
    153       4.0147      0.00000
    154       4.0147      0.00000
    155       4.0328      0.00000
    156       4.0955      0.00000
    157       4.2829      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1351      1.00000
      2     -21.5780      1.00000
      3     -21.3505      1.00000
      4     -21.3192      1.00000
      5     -21.0119      1.00000
      6     -20.9389      1.00000
      7     -20.7574      1.00000
      8     -19.9088      1.00000
      9     -19.8397      1.00000
     10     -19.3341      1.00000
     11     -19.3274      1.00000
     12     -19.1359      1.00000
     13     -18.8248      1.00000
     14     -18.7877      1.00000
     15     -18.7746      1.00000
     16     -18.7467      1.00000
     17     -18.0795      1.00000
     18     -18.0779      1.00000
     19     -17.7413      1.00000
     20     -16.8276      1.00000
     21     -16.7672      1.00000
     22     -16.6656      1.00000
     23     -16.6496      1.00000
     24     -16.2077      1.00000
     25     -16.1903      1.00000
     26     -15.3467      1.00000
     27     -15.3316      1.00000
     28     -15.0070      1.00000
     29     -14.9620      1.00000
     30     -14.9252      1.00000
     31     -14.8175      1.00000
     32     -14.7871      1.00000
     33     -14.4280      1.00000
     34     -14.4241      1.00000
     35     -13.4605      1.00000
     36     -13.4546      1.00000
     37     -12.9697      1.00000
     38     -12.3621      1.00000
     39     -12.3315      1.00000
     40     -12.1961      1.00000
     41     -12.1653      1.00000
     42     -11.8463      1.00000
     43     -11.8300      1.00000
     44     -11.4690      1.00000
     45     -11.4122      1.00000
     46     -10.9776      1.00000
     47     -10.9604      1.00000
     48     -10.7671      1.00000
     49     -10.7322      1.00000
     50     -10.6555      1.00000
     51     -10.6416      1.00000
     52     -10.3696      1.00000
     53      -9.8971      1.00000
     54      -9.8961      1.00000
     55      -9.8228      1.00000
     56      -9.6911      1.00000
     57      -9.4644      1.00000
     58      -9.4235      1.00000
     59      -9.3733      1.00000
     60      -9.3583      1.00000
     61      -9.3055      1.00000
     62      -9.2936      1.00000
     63      -9.0613      1.00000
     64      -9.0280      1.00000
     65      -8.9967      1.00000
     66      -8.9712      1.00000
     67      -8.8744      1.00000
     68      -8.8376      1.00000
     69      -8.8263      1.00000
     70      -8.6535      1.00000
     71      -8.6014      1.00000
     72      -8.3538      1.00000
     73      -8.3188      1.00000
     74      -7.8541      1.00000
     75      -7.8048      1.00000
     76      -7.6781      1.00000
     77      -7.5871      1.00000
     78      -7.5112      1.00000
     79      -7.4756      1.00000
     80      -7.2169      1.00000
     81      -7.0820      1.00000
     82      -7.0549      1.00000
     83      -7.0419      1.00000
     84      -6.9302      1.00000
     85      -6.7493      1.00000
     86      -6.6234      1.00000
     87      -6.5628      1.00000
     88      -6.4576      1.00000
     89      -6.3930      1.00000
     90      -5.8794      1.00000
     91      -5.8596      1.00000
     92      -5.8371      1.00000
     93      -5.7784      1.00000
     94      -5.5775      1.00000
     95      -4.9382      1.00000
     96      -4.9369      1.00000
     97      -4.5822      1.00000
     98      -4.5512      1.00000
     99      -4.4399      1.00000
    100      -4.4049      1.00000
    101      -4.2271      1.00000
    102      -3.9512      1.00000
    103      -3.6943      1.00000
    104      -3.2795      1.00000
    105      -3.1340      1.00000
    106      -2.4839      0.00000
    107      -1.4752      0.00000
    108      -1.4443      0.00000
    109      -1.0488      0.00000
    110      -1.0419      0.00000
    111      -1.0046      0.00000
    112      -0.9985      0.00000
    113      -0.3292      0.00000
    114       0.0337      0.00000
    115       0.0685      0.00000
    116       0.8313      0.00000
    117       0.9510      0.00000
    118       0.9935      0.00000
    119       1.2617      0.00000
    120       1.2694      0.00000
    121       1.3492      0.00000
    122       1.4616      0.00000
    123       1.4735      0.00000
    124       1.5657      0.00000
    125       1.6786      0.00000
    126       1.7653      0.00000
    127       2.0371      0.00000
    128       2.0542      0.00000
    129       2.1192      0.00000
    130       2.1305      0.00000
    131       2.3827      0.00000
    132       2.4192      0.00000
    133       2.4288      0.00000
    134       2.4387      0.00000
    135       2.5957      0.00000
    136       2.7134      0.00000
    137       2.7225      0.00000
    138       2.8444      0.00000
    139       2.9296      0.00000
    140       2.9344      0.00000
    141       3.0083      0.00000
    142       3.0926      0.00000
    143       3.1662      0.00000
    144       3.2274      0.00000
    145       3.2405      0.00000
    146       3.2528      0.00000
    147       3.4855      0.00000
    148       3.4866      0.00000
    149       3.5017      0.00000
    150       3.6620      0.00000
    151       3.7219      0.00000
    152       3.8029      0.00000
    153       3.9868      0.00000
    154       4.0239      0.00000
    155       4.1346      0.00000
    156       4.1460      0.00000
    157       4.2628      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0467      1.00000
      2     -21.7918      1.00000
      3     -21.4374      1.00000
      4     -21.3922      1.00000
      5     -20.7189      1.00000
      6     -20.6451      1.00000
      7     -20.3459      1.00000
      8     -20.2897      1.00000
      9     -20.2767      1.00000
     10     -19.7474      1.00000
     11     -19.2400      1.00000
     12     -19.2250      1.00000
     13     -19.0181      1.00000
     14     -19.0131      1.00000
     15     -18.1967      1.00000
     16     -18.1248      1.00000
     17     -17.6429      1.00000
     18     -17.6392      1.00000
     19     -17.5140      1.00000
     20     -17.4446      1.00000
     21     -17.1586      1.00000
     22     -17.1495      1.00000
     23     -17.0643      1.00000
     24     -16.2044      1.00000
     25     -16.1869      1.00000
     26     -15.6941      1.00000
     27     -15.1480      1.00000
     28     -15.1358      1.00000
     29     -14.8260      1.00000
     30     -14.8188      1.00000
     31     -14.6045      1.00000
     32     -14.5659      1.00000
     33     -14.0320      1.00000
     34     -13.9801      1.00000
     35     -13.1828      1.00000
     36     -13.1366      1.00000
     37     -12.9183      1.00000
     38     -12.9049      1.00000
     39     -12.7205      1.00000
     40     -12.6922      1.00000
     41     -12.3465      1.00000
     42     -12.3378      1.00000
     43     -11.9341      1.00000
     44     -11.3335      1.00000
     45     -11.2729      1.00000
     46     -11.0379      1.00000
     47     -11.0175      1.00000
     48     -10.8751      1.00000
     49     -10.4202      1.00000
     50     -10.3863      1.00000
     51     -10.3034      1.00000
     52     -10.0838      1.00000
     53     -10.0535      1.00000
     54      -9.8873      1.00000
     55      -9.8781      1.00000
     56      -9.8357      1.00000
     57      -9.5273      1.00000
     58      -9.5237      1.00000
     59      -9.4788      1.00000
     60      -9.4124      1.00000
     61      -9.4086      1.00000
     62      -9.3910      1.00000
     63      -9.0941      1.00000
     64      -9.0779      1.00000
     65      -9.0419      1.00000
     66      -8.7540      1.00000
     67      -8.6842      1.00000
     68      -8.6466      1.00000
     69      -8.5489      1.00000
     70      -8.3187      1.00000
     71      -8.2995      1.00000
     72      -8.1308      1.00000
     73      -8.1276      1.00000
     74      -8.0848      1.00000
     75      -8.0622      1.00000
     76      -7.9792      1.00000
     77      -7.9615      1.00000
     78      -7.9554      1.00000
     79      -7.5392      1.00000
     80      -7.2228      1.00000
     81      -7.1600      1.00000
     82      -7.0437      1.00000
     83      -6.9524      1.00000
     84      -6.9476      1.00000
     85      -6.7275      1.00000
     86      -6.7056      1.00000
     87      -6.3542      1.00000
     88      -6.2975      1.00000
     89      -6.1326      1.00000
     90      -6.0041      1.00000
     91      -5.8182      1.00000
     92      -5.5366      1.00000
     93      -5.4837      1.00000
     94      -5.3121      1.00000
     95      -5.2460      1.00000
     96      -5.0539      1.00000
     97      -4.9479      1.00000
     98      -4.9168      1.00000
     99      -4.5083      1.00000
    100      -4.4090      1.00000
    101      -4.2417      1.00000
    102      -4.0520      1.00000
    103      -3.5355      1.00000
    104      -3.3980      1.00000
    105      -3.0657      1.00000
    106      -2.4681      0.00000
    107      -1.5731      0.00000
    108      -1.5294      0.00000
    109      -0.8477      0.00000
    110      -0.7460      0.00000
    111      -0.7268      0.00000
    112      -0.3880      0.00000
    113      -0.3543      0.00000
    114      -0.3461      0.00000
    115      -0.3282      0.00000
    116       0.4493      0.00000
    117       0.4867      0.00000
    118       0.8638      0.00000
    119       1.1978      0.00000
    120       1.3053      0.00000
    121       1.4045      0.00000
    122       1.4532      0.00000
    123       1.5672      0.00000
    124       1.7603      0.00000
    125       1.8091      0.00000
    126       1.8383      0.00000
    127       1.8491      0.00000
    128       1.9890      0.00000
    129       2.0932      0.00000
    130       2.1924      0.00000
    131       2.3026      0.00000
    132       2.4753      0.00000
    133       2.5265      0.00000
    134       2.5865      0.00000
    135       2.6255      0.00000
    136       2.6597      0.00000
    137       2.8087      0.00000
    138       2.9660      0.00000
    139       2.9856      0.00000
    140       3.0868      0.00000
    141       3.1515      0.00000
    142       3.3151      0.00000
    143       3.3396      0.00000
    144       3.4777      0.00000
    145       3.5294      0.00000
    146       3.5628      0.00000
    147       3.6118      0.00000
    148       3.6280      0.00000
    149       3.6661      0.00000
    150       3.6731      0.00000
    151       3.8027      0.00000
    152       3.8208      0.00000
    153       3.8885      0.00000
    154       3.9020      0.00000
    155       3.9422      0.00000
    156       3.9932      0.00000
    157       4.0095      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0723      1.00000
      2     -21.7051      1.00000
      3     -21.5852      1.00000
      4     -21.1097      1.00000
      5     -21.0627      1.00000
      6     -20.5768      1.00000
      7     -20.4662      1.00000
      8     -20.3501      1.00000
      9     -19.8016      1.00000
     10     -19.8015      1.00000
     11     -19.4370      1.00000
     12     -19.4012      1.00000
     13     -18.7286      1.00000
     14     -18.7252      1.00000
     15     -18.3739      1.00000
     16     -18.3292      1.00000
     17     -18.1892      1.00000
     18     -17.4289      1.00000
     19     -17.3542      1.00000
     20     -17.3473      1.00000
     21     -17.2781      1.00000
     22     -16.8846      1.00000
     23     -16.8200      1.00000
     24     -16.6829      1.00000
     25     -15.7411      1.00000
     26     -15.6520      1.00000
     27     -15.3195      1.00000
     28     -15.3091      1.00000
     29     -15.0176      1.00000
     30     -14.6101      1.00000
     31     -14.5575      1.00000
     32     -14.3232      1.00000
     33     -14.2520      1.00000
     34     -13.8942      1.00000
     35     -13.8921      1.00000
     36     -12.8920      1.00000
     37     -12.8664      1.00000
     38     -12.7394      1.00000
     39     -12.7391      1.00000
     40     -12.4491      1.00000
     41     -12.4351      1.00000
     42     -12.0835      1.00000
     43     -12.0363      1.00000
     44     -11.3664      1.00000
     45     -11.3632      1.00000
     46     -11.2989      1.00000
     47     -10.6925      1.00000
     48     -10.6605      1.00000
     49     -10.3862      1.00000
     50     -10.3359      1.00000
     51     -10.3166      1.00000
     52     -10.2402      1.00000
     53     -10.2208      1.00000
     54     -10.1751      1.00000
     55     -10.1024      1.00000
     56      -9.8143      1.00000
     57      -9.6226      1.00000
     58      -9.3799      1.00000
     59      -9.2688      1.00000
     60      -9.1749      1.00000
     61      -9.1505      1.00000
     62      -9.1325      1.00000
     63      -9.1000      1.00000
     64      -9.0856      1.00000
     65      -9.0302      1.00000
     66      -8.9179      1.00000
     67      -8.8691      1.00000
     68      -8.8598      1.00000
     69      -8.5910      1.00000
     70      -8.5769      1.00000
     71      -8.5076      1.00000
     72      -8.3129      1.00000
     73      -8.2535      1.00000
     74      -7.9291      1.00000
     75      -7.9096      1.00000
     76      -7.6910      1.00000
     77      -7.6277      1.00000
     78      -7.5966      1.00000
     79      -7.5525      1.00000
     80      -7.4330      1.00000
     81      -7.4204      1.00000
     82      -7.2232      1.00000
     83      -7.1372      1.00000
     84      -6.6712      1.00000
     85      -6.6418      1.00000
     86      -6.5362      1.00000
     87      -6.5119      1.00000
     88      -6.1457      1.00000
     89      -6.1101      1.00000
     90      -5.9901      1.00000
     91      -5.9442      1.00000
     92      -5.9321      1.00000
     93      -5.4792      1.00000
     94      -5.2974      1.00000
     95      -5.1746      1.00000
     96      -5.0408      1.00000
     97      -4.8984      1.00000
     98      -4.5874      1.00000
     99      -4.5668      1.00000
    100      -4.4170      1.00000
    101      -4.2593      1.00000
    102      -4.1335      1.00000
    103      -3.5560      1.00000
    104      -3.3856      1.00000
    105      -2.9689      1.00000
    106      -2.4751      0.00000
    107      -1.8880      0.00000
    108      -1.0148      0.00000
    109      -0.9551      0.00000
    110      -0.9317      0.00000
    111      -0.6530      0.00000
    112      -0.6477      0.00000
    113      -0.5503      0.00000
    114      -0.5137      0.00000
    115       0.4440      0.00000
    116       0.4605      0.00000
    117       0.5512      0.00000
    118       0.8550      0.00000
    119       1.1327      0.00000
    120       1.1579      0.00000
    121       1.2074      0.00000
    122       1.3469      0.00000
    123       1.6580      0.00000
    124       1.7365      0.00000
    125       1.7955      0.00000
    126       1.8694      0.00000
    127       1.9883      0.00000
    128       2.0711      0.00000
    129       2.1214      0.00000
    130       2.2507      0.00000
    131       2.3156      0.00000
    132       2.3325      0.00000
    133       2.5421      0.00000
    134       2.6630      0.00000
    135       2.7757      0.00000
    136       2.7970      0.00000
    137       2.8384      0.00000
    138       2.8640      0.00000
    139       2.8940      0.00000
    140       3.0470      0.00000
    141       3.0789      0.00000
    142       3.1563      0.00000
    143       3.2454      0.00000
    144       3.2864      0.00000
    145       3.4232      0.00000
    146       3.4429      0.00000
    147       3.5273      0.00000
    148       3.6020      0.00000
    149       3.6325      0.00000
    150       3.7810      0.00000
    151       3.8220      0.00000
    152       3.8457      0.00000
    153       3.8879      0.00000
    154       3.9712      0.00000
    155       4.0235      0.00000
    156       4.0571      0.00000
    157       4.1213      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0013      1.00000
      2     -21.8094      1.00000
      3     -21.6601      1.00000
      4     -21.1246      1.00000
      5     -20.7761      1.00000
      6     -20.7313      1.00000
      7     -20.2320      1.00000
      8     -20.1868      1.00000
      9     -19.9971      1.00000
     10     -19.9908      1.00000
     11     -19.7033      1.00000
     12     -19.5872      1.00000
     13     -18.6346      1.00000
     14     -18.5134      1.00000
     15     -18.0984      1.00000
     16     -18.0418      1.00000
     17     -17.8633      1.00000
     18     -17.8552      1.00000
     19     -17.5638      1.00000
     20     -17.5142      1.00000
     21     -16.9910      1.00000
     22     -16.9662      1.00000
     23     -16.8870      1.00000
     24     -16.8553      1.00000
     25     -15.8367      1.00000
     26     -15.6206      1.00000
     27     -15.5840      1.00000
     28     -15.5727      1.00000
     29     -14.9713      1.00000
     30     -14.2946      1.00000
     31     -14.2519      1.00000
     32     -14.0171      1.00000
     33     -13.7022      1.00000
     34     -13.6907      1.00000
     35     -13.5649      1.00000
     36     -13.5298      1.00000
     37     -13.3540      1.00000
     38     -13.3023      1.00000
     39     -13.0843      1.00000
     40     -12.3697      1.00000
     41     -11.9228      1.00000
     42     -11.8599      1.00000
     43     -11.8264      1.00000
     44     -11.7297      1.00000
     45     -11.4058      1.00000
     46     -11.3941      1.00000
     47     -10.8778      1.00000
     48     -10.8559      1.00000
     49     -10.5580      1.00000
     50     -10.4407      1.00000
     51     -10.2714      1.00000
     52      -9.9883      1.00000
     53      -9.9548      1.00000
     54      -9.8802      1.00000
     55      -9.7619      1.00000
     56      -9.7222      1.00000
     57      -9.7106      1.00000
     58      -9.5366      1.00000
     59      -9.5182      1.00000
     60      -9.4998      1.00000
     61      -9.4833      1.00000
     62      -9.1826      1.00000
     63      -9.1177      1.00000
     64      -8.8096      1.00000
     65      -8.7898      1.00000
     66      -8.7293      1.00000
     67      -8.7289      1.00000
     68      -8.6547      1.00000
     69      -8.4404      1.00000
     70      -8.4291      1.00000
     71      -8.3123      1.00000
     72      -8.2868      1.00000
     73      -8.1986      1.00000
     74      -8.1881      1.00000
     75      -8.1132      1.00000
     76      -8.0584      1.00000
     77      -7.8063      1.00000
     78      -7.7803      1.00000
     79      -7.6733      1.00000
     80      -7.5503      1.00000
     81      -7.3152      1.00000
     82      -7.2726      1.00000
     83      -6.7788      1.00000
     84      -6.6438      1.00000
     85      -6.6263      1.00000
     86      -6.4973      1.00000
     87      -6.3103      1.00000
     88      -6.2218      1.00000
     89      -6.1995      1.00000
     90      -6.0478      1.00000
     91      -5.7588      1.00000
     92      -5.5775      1.00000
     93      -5.5070      1.00000
     94      -5.4348      1.00000
     95      -5.2660      1.00000
     96      -4.9607      1.00000
     97      -4.9603      1.00000
     98      -4.9191      1.00000
     99      -4.6059      1.00000
    100      -4.4203      1.00000
    101      -4.2450      1.00000
    102      -4.2189      1.00000
    103      -3.4874      1.00000
    104      -3.4427      1.00000
    105      -2.7797      1.00000
    106      -2.4720      0.00000
    107      -2.1387      0.00000
    108      -0.9287      0.00000
    109      -0.9183      0.00000
    110      -0.8840      0.00000
    111      -0.8801      0.00000
    112      -0.2271      0.00000
    113      -0.2251      0.00000
    114      -0.0561      0.00000
    115      -0.0430      0.00000
    116       0.2449      0.00000
    117       0.2665      0.00000
    118       0.7771      0.00000
    119       0.8875      0.00000
    120       0.9365      0.00000
    121       1.0698      0.00000
    122       1.3611      0.00000
    123       1.7114      0.00000
    124       1.7436      0.00000
    125       1.8478      0.00000
    126       1.9879      0.00000
    127       1.9971      0.00000
    128       2.1573      0.00000
    129       2.1574      0.00000
    130       2.2821      0.00000
    131       2.4301      0.00000
    132       2.5054      0.00000
    133       2.5580      0.00000
    134       2.7952      0.00000
    135       2.8738      0.00000
    136       2.9957      0.00000
    137       3.0333      0.00000
    138       3.0602      0.00000
    139       3.0753      0.00000
    140       3.0775      0.00000
    141       3.1021      0.00000
    142       3.1866      0.00000
    143       3.2668      0.00000
    144       3.3057      0.00000
    145       3.4286      0.00000
    146       3.4770      0.00000
    147       3.4798      0.00000
    148       3.5105      0.00000
    149       3.5481      0.00000
    150       3.5711      0.00000
    151       3.5738      0.00000
    152       3.6454      0.00000
    153       3.7039      0.00000
    154       3.9015      0.00000
    155       4.0053      0.00000
    156       4.0271      0.00000
    157       4.0481      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8256   -2.8457   -2.2027    2.8788   -0.6563   16.9847    0.1536    0.1465    0.2230   -0.3644
x    -3.1629    0.1313   -0.1178    0.0284    0.0272   -2.9491   -0.0450   -0.0205    0.0226   -0.0093
x    -0.0958   -0.0034    0.0000   -0.0009    0.0024   -0.0239    0.0007   -0.0004    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8256    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0013    0.0007   -0.0001   -0.0958   -0.0183    0.0602   -0.0364
y     0.0953   -3.1629   -0.4075    0.0475   -1.2839   -0.4605
z   201.8256    1.1387    0.0674    0.0359    0.0139    0.0804   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1107   -0.0005   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1131
z    -0.2736    0.0104    0.0338    0.0841   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5020   -3.7633    5.7081   -1.8817   16.9619    1.7840   -0.4616   -0.2002    0.1711
x    -2.7702    0.0355   -0.0388    0.0167    0.0217   -2.2380   -0.0334   -0.0164    0.0232   -0.0107
x    -0.0861   -0.0031    0.0000   -0.0008    0.0020   -0.0358    0.0011   -0.0005    0.0002    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0002    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8073    6.8758   -4.6180    2.5182   16.9619    0.5513   -0.0965   -0.0419    0.0529
y    -2.7701   -0.0476    0.0314   -0.0305    0.0424   -2.2380   -0.0654    0.0299   -0.0187    0.0143
y    -0.0861   -0.0009    0.0000   -0.0002    0.0006   -0.0358   -0.0015    0.0004   -0.0003    0.0004
y    -0.0059    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2988  192.5046 -174.8383  155.8441 -137.9269  121.8451 -107.1492   93.0483  -79.1167
z    65.5309  -52.8785   41.7817  -32.5933   25.2972  -19.6018   15.1187  -11.5166    8.5869   -6.2251
z     4.3730   -2.9687    1.9293   -1.1632    0.5929   -0.1677   -0.1381    0.3391   -0.4514    0.4978
z    -0.5038    0.4903   -0.4686    0.4411   -0.4056    0.3611   -0.3102    0.2584   -0.2117    0.1733
z    -0.1433    0.1196   -0.0998    0.0827   -0.0682    0.0566   -0.0477    0.0410   -0.0354    0.0304
z    -0.0256    0.0215   -0.0180    0.0152   -0.0128    0.0105   -0.0082    0.0062   -0.0045    0.0032
z    -0.0022    0.0014   -0.0006    0.0000    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.966   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.994   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.011   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.994   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.966   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.966   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.994   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000 -11.011   0.000   0.000   0.000   0.000   0.202
  0.000   0.000   0.000 -10.994   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.966   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.200   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.828   0.000  -0.002   0.000   0.013   0.181   0.000   0.001   0.000  -0.005  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.896   0.000  -0.031   0.000   0.000   0.127   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.898   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.247   0.039   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.878   0.000   0.000   0.015   0.000   0.136   0.000   0.000   0.000  -0.012   0.000   0.078   0.000
  0.013   0.000  -0.001   0.000   1.820  -0.005   0.000   0.000   0.000   0.184  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.181   0.000   0.001   0.000  -0.005   0.072   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.127   0.000   0.015   0.000   0.000   0.353   0.000  -0.007   0.000   0.000   0.000  -0.149   0.000   0.006   0.009
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.158   0.000   0.000   0.133  -0.144   0.000  -0.084   0.000   0.000
  0.000   0.015   0.000   0.136   0.000   0.000  -0.007   0.000   0.349   0.000   0.000   0.000   0.006   0.000  -0.145   0.000
 -0.005   0.000   0.000   0.000   0.184   0.002   0.000   0.000   0.000   0.071   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.247   0.000  -0.005   0.002   0.000   0.133   0.000   0.002   0.481  -0.285   0.000  -0.151   0.000   0.000
 -0.001   0.000   0.039   0.000   0.000   0.000   0.000  -0.144   0.000   0.000  -0.285   0.240   0.000   0.121   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.149   0.000   0.006   0.000   0.000   0.000   0.078   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.084   0.000   0.000  -0.151   0.121   0.000   0.065   0.000   0.000
  0.000  -0.012   0.000   0.078   0.000   0.000   0.006   0.000  -0.145   0.000   0.000   0.000  -0.004   0.000   0.076   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.246   0.156   8.249   8.651
  2        0.863   1.782   0.000   2.645
  3        0.863   1.780   0.000   2.643
  4        0.863   1.779   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.782   0.000   2.645
  7        0.863   1.781   0.000   2.644
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.616
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.644
 12        0.863   1.780   0.000   2.643
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.620
 15        0.859   1.760   0.000   2.619
 16        0.863   1.781   0.000   2.644
 17        0.863   1.781   0.000   2.643
 18        0.863   1.781   0.000   2.644
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.651
 21        0.863   1.784   0.000   2.647
 22        0.863   1.782   0.000   2.645
 23        0.863   1.777   0.000   2.640
 24        0.863   1.782   0.000   2.645
 25        0.863   1.782   0.000   2.645
 26        0.863   1.782   0.000   2.645
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.651
 29        0.863   1.784   0.000   2.647
 30        0.863   1.781   0.000   2.644
 31        0.863   1.781   0.000   2.643
 32        0.863   1.781   0.000   2.644
 33        0.859   1.760   0.000   2.619
 34        0.859   1.761   0.000   2.620
 35        0.863   1.782   0.000   2.645
 36        0.863   1.780   0.000   2.643
 37        0.863   1.781   0.000   2.644
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.616
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.644
 42        0.863   1.782   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.779   0.000   2.642
 45        0.863   1.780   0.000   2.643
 46        0.863   1.782   0.000   2.645
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.863   1.782   0.000   2.645
 50        0.863   1.777   0.000   2.640
 51        0.863   1.782   0.000   2.645
------------------------------------------------
tot       43.362  89.128   8.249 140.739
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   76.10: CPU time   19.45
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  270.52: CPU time   68.04
    STRESS:  VPU time  812.41: CPU time  205.74
    FORCOR:  VPU time    7.44: CPU time    7.44
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.14: CPU time    0.14
 d Force = 0.5171912E-03[-0.867E-04, 0.112E-02]  d Energy = 0.4118439E-03 0.105E-03
 d Force =-0.5648101E+01[-0.565E+01,-0.565E+01]  d Ewald  = 0.2155211E+02-0.272E+02


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458554 eV

  energy  without entropy=     -462.458554  energy(sigma->0) =     -462.458554
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40836.62  40836.62 -47679.13      0.00      0.00      0.00
  Hartree  40293.56  40293.56 -39669.91      0.00      0.00      0.00
  E(xc)     -773.48   -773.48   -801.57      0.00      0.00      0.00
  Local   -83401.12 -83401.12  84669.28      0.00      0.00      0.00
  n-local   -221.09   -220.91   -215.00     -0.13      0.00      0.00
  augment     20.45     20.45     22.28      0.00      0.00      0.00
  Kinetic   3149.65   3153.14   3580.37     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.91     -0.91     -1.00      0.00      0.00      0.00
  in kB       -0.56     -0.56     -0.61      0.00      0.00      0.00
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.362555657  0.000001549  0.000000000     0.080889418  0.046701583  0.000000000
    -6.181283138 10.706283531  0.000000000    -0.000000012  0.093403087  0.000000000
     0.000000000  0.000000000 19.931405995     0.000000000  0.000000000  0.050172075

  length of vectors
    12.362555657 12.362555087 19.931405995     0.093403082  0.093403087  0.050172075


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.655E-06 0.370E-06 -.109E+04   0.320E-05 -.175E-04 0.109E+04   -.106E-21 -.106E-21 0.155E+00   0.168E-08 0.211E-08 -.557E-01
   0.105E+01 0.884E+01 0.119E+02   -.105E+01 -.890E+01 -.119E+02   0.409E-02 0.486E-01 -.175E-03   0.365E-02 -.190E-02 0.372E-02
   0.124E+02 0.155E+02 0.179E+02   -.124E+02 -.156E+02 -.178E+02   0.486E-01 0.144E+00 -.308E-01   0.833E-02 0.116E-01 0.654E-02
   0.196E+02 0.301E+01 0.179E+02   -.197E+02 -.297E+01 -.178E+02   0.149E+00 -.297E-01 -.308E-01   0.142E-01 0.144E-02 0.654E-02
   0.817E+01 -.351E+01 0.119E+02   -.824E+01 0.354E+01 -.119E+02   0.441E-01 -.208E-01 -.175E-03   0.182E-03 0.410E-02 0.373E-02
   -.233E-04 0.414E-04 0.955E+01   0.111E-03 -.652E-04 -.957E+01   0.282E-17 0.198E-27 0.140E-01   -.132E-06 -.496E-05 0.134E-02
   -.105E+01 0.884E+01 0.119E+02   0.106E+01 -.890E+01 -.119E+02   -.409E-02 0.486E-01 -.175E-03   -.365E-02 -.189E-02 0.372E-02
   -.442E-04 0.322E+02 0.273E+02   0.108E-03 -.329E+02 -.275E+02   -.340E-06 0.685E+00 0.197E+00   0.184E-06 0.420E-02 0.634E-02
   0.427E+02 0.246E+02 0.680E+02   -.438E+02 -.253E+02 -.699E+02   0.111E+01 0.638E+00 0.187E+01   0.198E-01 0.114E-01 0.121E-01
   0.279E+02 -.161E+02 0.273E+02   -.285E+02 0.164E+02 -.275E+02   0.593E+00 -.343E+00 0.197E+00   0.364E-02 -.210E-02 0.634E-02
   0.713E+01 -.532E+01 0.119E+02   -.718E+01 0.536E+01 -.119E+02   0.401E-01 -.278E-01 -.175E-03   -.346E-02 -.221E-02 0.372E-02
   -.731E+00 -.422E+00 0.110E+02   0.702E+00 0.405E+00 -.110E+02   0.103E-01 0.597E-02 0.685E-02   -.151E-02 -.872E-03 0.333E-02
   -.124E+02 0.155E+02 0.179E+02   0.124E+02 -.156E+02 -.178E+02   -.486E-01 0.144E+00 -.308E-01   -.833E-02 0.116E-01 0.654E-02
   -.427E+02 0.246E+02 0.680E+02   0.438E+02 -.253E+02 -.699E+02   -.111E+01 0.638E+00 0.187E+01   -.198E-01 0.114E-01 0.121E-01
   0.926E-05 -.493E+02 0.680E+02   0.614E-04 0.505E+02 -.699E+02   0.633E-06 -.128E+01 0.187E+01   0.509E-06 -.228E-01 0.121E-01
   0.719E+01 -.185E+02 0.179E+02   -.730E+01 0.186E+02 -.178E+02   0.100E+00 -.114E+00 -.308E-01   0.584E-02 -.130E-01 0.654E-02
   -.777E-04 -.540E+01 0.102E+02   0.123E-04 0.542E+01 -.102E+02   0.154E-07 -.311E-01 -.715E-02   0.504E-06 -.577E-02 0.244E-02
   -.468E+01 0.270E+01 0.102E+02   0.469E+01 -.271E+01 -.102E+02   -.269E-01 0.156E-01 -.715E-02   -.500E-02 0.289E-02 0.244E-02
   -.196E+02 0.301E+01 0.179E+02   0.197E+02 -.297E+01 -.178E+02   -.149E+00 -.297E-01 -.308E-01   -.142E-01 0.144E-02 0.654E-02
   -.279E+02 -.161E+02 0.273E+02   0.285E+02 0.164E+02 -.275E+02   -.593E+00 -.343E+00 0.197E+00   -.364E-02 -.211E-02 0.634E-02
   -.719E+01 -.185E+02 0.179E+02   0.730E+01 0.186E+02 -.178E+02   -.100E+00 -.114E+00 -.308E-01   -.584E-02 -.130E-01 0.654E-02
   0.731E+00 -.422E+00 0.110E+02   -.702E+00 0.405E+00 -.110E+02   -.103E-01 0.597E-02 0.685E-02   0.151E-02 -.872E-03 0.333E-02
   0.468E+01 0.270E+01 0.102E+02   -.469E+01 -.271E+01 -.102E+02   0.269E-01 0.156E-01 -.715E-02   0.500E-02 0.289E-02 0.244E-02
   -.495E-04 0.844E+00 0.110E+02   0.821E-04 -.811E+00 -.110E+02   0.592E-08 -.119E-01 0.685E-02   -.204E-06 0.174E-02 0.334E-02
   -.817E+01 -.351E+01 0.119E+02   0.824E+01 0.354E+01 -.119E+02   -.441E-01 -.208E-01 -.175E-03   -.182E-03 0.410E-02 0.373E-02
   -.713E+01 -.532E+01 0.119E+02   0.718E+01 0.536E+01 -.119E+02   -.401E-01 -.278E-01 -.175E-03   0.346E-02 -.222E-02 0.372E-02
   0.719E+01 0.185E+02 0.179E+02   -.730E+01 -.186E+02 -.178E+02   0.100E+00 0.114E+00 -.308E-01   0.584E-02 0.130E-01 0.654E-02
   0.279E+02 0.161E+02 0.273E+02   -.285E+02 -.164E+02 -.275E+02   0.593E+00 0.343E+00 0.197E+00   0.364E-02 0.211E-02 0.634E-02
   0.196E+02 -.301E+01 0.179E+02   -.197E+02 0.297E+01 -.178E+02   0.149E+00 0.297E-01 -.308E-01   0.142E-01 -.144E-02 0.654E-02
   0.468E+01 -.270E+01 0.102E+02   -.469E+01 0.271E+01 -.102E+02   0.269E-01 -.156E-01 -.715E-02   0.500E-02 -.289E-02 0.244E-02
   0.272E-04 0.540E+01 0.102E+02   -.530E-04 -.542E+01 -.102E+02   -.154E-07 0.311E-01 -.715E-02   -.506E-06 0.577E-02 0.244E-02
   -.719E+01 0.185E+02 0.179E+02   0.730E+01 -.186E+02 -.178E+02   -.100E+00 0.114E+00 -.308E-01   -.584E-02 0.130E-01 0.654E-02
   -.145E-04 0.493E+02 0.680E+02   -.699E-04 -.505E+02 -.699E+02   -.633E-06 0.128E+01 0.187E+01   -.505E-06 0.228E-01 0.121E-01
   0.427E+02 -.246E+02 0.680E+02   -.438E+02 0.253E+02 -.699E+02   0.111E+01 -.638E+00 0.187E+01   0.198E-01 -.114E-01 0.121E-01
   0.124E+02 -.155E+02 0.179E+02   -.124E+02 0.156E+02 -.178E+02   0.486E-01 -.144E+00 -.308E-01   0.833E-02 -.116E-01 0.654E-02
   0.731E+00 0.422E+00 0.110E+02   -.702E+00 -.405E+00 -.110E+02   -.103E-01 -.597E-02 0.685E-02   0.151E-02 0.872E-03 0.333E-02
   -.713E+01 0.532E+01 0.119E+02   0.718E+01 -.536E+01 -.119E+02   -.401E-01 0.278E-01 -.175E-03   0.346E-02 0.221E-02 0.372E-02
   -.279E+02 0.161E+02 0.273E+02   0.285E+02 -.164E+02 -.275E+02   -.593E+00 0.343E+00 0.197E+00   -.364E-02 0.210E-02 0.634E-02
   -.427E+02 -.246E+02 0.680E+02   0.438E+02 0.253E+02 -.699E+02   -.111E+01 -.638E+00 0.187E+01   -.198E-01 -.114E-01 0.121E-01
   0.739E-04 -.322E+02 0.273E+02   -.491E-04 0.329E+02 -.275E+02   0.340E-06 -.685E+00 0.197E+00   -.186E-06 -.420E-02 0.634E-02
   0.105E+01 -.884E+01 0.119E+02   -.105E+01 0.890E+01 -.119E+02   0.409E-02 -.486E-01 -.175E-03   0.365E-02 0.189E-02 0.372E-02
   0.656E-05 -.974E-05 0.955E+01   -.120E-03 0.376E-04 -.957E+01   -.217E-17 0.200E-27 0.140E-01   0.137E-06 0.495E-05 0.134E-02
   -.817E+01 0.351E+01 0.119E+02   0.824E+01 -.354E+01 -.119E+02   -.441E-01 0.208E-01 -.175E-03   -.182E-03 -.410E-02 0.373E-02
   -.196E+02 -.301E+01 0.179E+02   0.197E+02 0.297E+01 -.178E+02   -.149E+00 0.297E-01 -.308E-01   -.142E-01 -.144E-02 0.654E-02
   -.124E+02 -.155E+02 0.179E+02   0.124E+02 0.156E+02 -.178E+02   -.486E-01 -.144E+00 -.308E-01   -.833E-02 -.116E-01 0.654E-02
   -.105E+01 -.884E+01 0.119E+02   0.105E+01 0.890E+01 -.119E+02   -.409E-02 -.486E-01 -.175E-03   -.365E-02 0.190E-02 0.372E-02
   0.713E+01 0.532E+01 0.119E+02   -.718E+01 -.536E+01 -.119E+02   0.401E-01 0.278E-01 -.175E-03   -.346E-02 0.222E-02 0.372E-02
   0.817E+01 0.351E+01 0.119E+02   -.824E+01 -.354E+01 -.119E+02   0.441E-01 0.208E-01 -.175E-03   0.182E-03 -.410E-02 0.373E-02
   0.485E-04 -.844E+00 0.110E+02   -.824E-04 0.811E+00 -.110E+02   -.592E-08 0.119E-01 0.685E-02   0.205E-06 -.174E-02 0.334E-02
   -.468E+01 -.270E+01 0.102E+02   0.469E+01 0.271E+01 -.102E+02   -.269E-01 -.156E-01 -.715E-02   -.500E-02 -.289E-02 0.244E-02
   -.731E+00 0.422E+00 0.110E+02   0.702E+00 -.405E+00 -.110E+02   0.103E-01 -.597E-02 0.685E-02   -.151E-02 0.872E-03 0.333E-02
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.124E+02   0.148E-12 -.171E-12 -.206E-12   0.677E-16 0.217E-15 0.122E+02   0.103E-07 0.822E-08 0.215E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23625      4.99627     11.93496         0.000000      0.000000     -0.007044
      6.18068     10.70416      9.95545        -0.001419     -0.018347     -0.004940
     11.12306      2.13651      9.96359         0.008458     -0.005409     -0.000942
      9.88431      4.28209      9.96359        -0.000456      0.010029     -0.000942
      8.65165      6.42432      9.95545        -0.016599      0.007945     -0.004940
      7.41753      8.56503      9.95308         0.000000      0.000000      0.001268
     -3.70818     10.70416      9.95545         0.001419     -0.018347     -0.004940
      1.23625      2.12763      9.97594         0.000000     -0.003619      0.005415
     -0.01437      4.27422     10.00767         0.012497      0.007215      0.007230
     -1.24806      6.43058      9.97594        -0.003135      0.001810      0.005415
     -2.47406      8.56660      9.95545        -0.015180      0.010402     -0.004940
     -1.23628     10.70627      9.95338        -0.020305     -0.011723     -0.001889
      3.71200      2.13651      9.96359        -0.008458     -0.005409     -0.000942
      2.48688      4.27422     10.00767        -0.012497      0.007215      0.007230
      1.23625      6.44036     10.00767         0.000000     -0.014430      0.007230
     -0.00250      8.57021      9.96359        -0.008913     -0.004620     -0.000942
      7.41753      0.00138      9.95445         0.000000     -0.022257      0.001759
      6.18248      2.14057      9.95445        -0.019275      0.011128      0.001759
      4.95075      4.28209      9.96359         0.000456      0.010029     -0.000942
      3.72057      6.43059      9.97594         0.003135      0.001810      0.005415
      2.47500      8.57021      9.96359         0.008913     -0.004620     -0.000942
      3.70878     10.70627      9.95338         0.020305     -0.011723     -0.001889
      8.65259      2.14057      9.95445         0.019275      0.011128      0.001759
      7.41753      4.28254      9.95338         0.000000      0.023446     -0.001889
      6.18341      6.42432      9.95545         0.016599      0.007945     -0.004940
      4.94656      8.56660      9.95545         0.015180      0.010402     -0.004940
     -0.00250      1.42233      9.96359        -0.008913      0.004620     -0.000942
     -1.24806      3.56195      9.97594        -0.003135     -0.001810      0.005415
     -2.47825      5.71045      9.96359        -0.000456     -0.010029     -0.000942
     -3.70997      7.85197      9.95445         0.019275     -0.011128      0.001759
     -4.94503      9.99115      9.95445         0.000000      0.022257      0.001759
      2.47501      1.42233      9.96359         0.008913      0.004620     -0.000942
      1.23625      3.55217     10.00767         0.000000      0.014430      0.007230
     -0.01437      5.71831     10.00767         0.012497     -0.007215      0.007230
     -1.23950      7.85603      9.96359         0.008458      0.005409     -0.000942
     -2.47250      9.99254      9.95338         0.020305      0.011723     -0.001889
      4.94657      1.42593      9.95545         0.015180     -0.010402     -0.004940
      3.72057      3.56195      9.97594         0.003135     -0.001810      0.005415
      2.48688      5.71832     10.00767        -0.012497     -0.007215      0.007230
      1.23625      7.86490      9.97594         0.000000      0.003619      0.005415
     -0.00059      9.99466      9.95545        -0.001419      0.018347     -0.004940
      7.41753      1.42751      9.95308         0.000000      0.000000      0.001268
      6.18341      3.56821      9.95545         0.016599     -0.007945     -0.004940
      4.95075      5.71045      9.96359         0.000456     -0.010029     -0.000942
      3.71200      7.85603      9.96359        -0.008458      0.005409     -0.000942
      2.47310      9.99466      9.95545         0.001419      0.018347     -0.004940
      9.88850      1.42593      9.95545        -0.015180     -0.010402     -0.004940
      8.65165      3.56821      9.95545        -0.016599     -0.007945     -0.004940
      7.41753      5.71000      9.95338         0.000000     -0.023446     -0.001889
      6.18247      7.85197      9.95445        -0.019275     -0.011128      0.001759
      4.94500      9.99254      9.95338        -0.020305      0.011723     -0.001889
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614      0.014073


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000412  1 .order   -0.000506   -0.001071    0.000059
  (g-gl).g = 0.268E-02      g.g   = 0.249E-02  gl.gl    = 0.241E-02
 g(Force)  = 0.247E-02   g(Stress)= 0.169E-04 ortho     =-0.185E-03
 gamma     =   1.11083
 trial     =   0.46867
 opt step  =   0.44421  (harmonic =   0.44421) maximal distance =0.00114356
 next E    =  -462.458649   (d E  =  -0.00051)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.38: CPU time    1.38
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.66: CPU time    0.66
    ORTHCH:  VPU time  113.26: CPU time   28.38
     LOOP+:  VPU time 4999.83: CPU time 1315.36


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  VPU time    8.13: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1171.98: CPU time  304.37
 BZINTS: Fermi energy: -2.726302;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   76.00: CPU time   19.49
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1256.58: CPU time  331.86

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.4624585E+03  (-0.8747015E-04)
 number of electron  210.0000004 magnetization    0.0000639
 augmentation part     8.1741833 magnetization    0.0000628

 Broyden mixing:
  rms(total) = 0.10219E-02    rms(broyden)= 0.10215E-02
  rms(prec ) = 0.12387E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33995.26086076
  -1/2 Hartree   DENC   =    -40919.97247786
  -V(xc)+E(xc)   XCENC  =       721.25243675
  PAW double counting   =      4055.38316111    -4091.04346695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2402.53200725
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45851979 eV

  energy without entropy =     -462.45851979  energy(sigma->0) =     -462.45851979


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.57
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time  969.35: CPU time  256.76
 BZINTS: Fermi energy: -2.726878;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  977.28: CPU time  264.63

 eigenvalue-minimisations  :  2226
 total energy-change (2. order) :-0.1887827E-04  (-0.3995753E-05)
 number of electron  210.0000004 magnetization    0.0000639
 augmentation part     8.1741833 magnetization    0.0000628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33995.26086076
  -1/2 Hartree   DENC   =    -40919.86110999
  -V(xc)+E(xc)   XCENC  =       721.25206470
  PAW double counting   =      4055.51706486    -4091.17824354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2402.64214911
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45853867 eV

  energy without entropy =     -462.45853867  energy(sigma->0) =     -462.45853867


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -58.0080       2 -58.0218       3 -58.0467       4 -58.0467       5 -58.0218
       6 -58.0089       7 -58.0217       8 -58.0825       9 -58.5815      10 -58.0825
      11 -58.0218      12 -58.0086      13 -58.0467      14 -58.5815      15 -58.5815
      16 -58.0467      17 -58.0196      18 -58.0196      19 -58.0467      20 -58.0825
      21 -58.0467      22 -58.0086      23 -58.0196      24 -58.0086      25 -58.0218
      26 -58.0218      27 -58.0466      28 -58.0825      29 -58.0466      30 -58.0195
      31 -58.0195      32 -58.0466      33 -58.5815      34 -58.5815      35 -58.0466
      36 -58.0085      37 -58.0216      38 -58.0825      39 -58.5815      40 -58.0825
      41 -58.0216      42 -58.0087      43 -58.0216      44 -58.0466      45 -58.0466
      46 -58.0217      47 -58.0217      48 -58.0216      49 -58.0085      50 -58.0195
      51 -58.0085
 
 
 
 E-fermi :  -2.7269     XC(G=0):  -2.2795     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1734      1.00000
      2     -21.4080      1.00000
      3     -21.2097      1.00000
      4     -21.2097      1.00000
      5     -21.1311      1.00000
      6     -21.1311      1.00000
      7     -21.1166      1.00000
      8     -19.4370      1.00000
      9     -19.4071      1.00000
     10     -19.4071      1.00000
     11     -19.3313      1.00000
     12     -19.3313      1.00000
     13     -19.3045      1.00000
     14     -18.5090      1.00000
     15     -18.5090      1.00000
     16     -18.4796      1.00000
     17     -18.4480      1.00000
     18     -18.4212      1.00000
     19     -18.4212      1.00000
     20     -16.3946      1.00000
     21     -16.3946      1.00000
     22     -16.3101      1.00000
     23     -16.3101      1.00000
     24     -16.2787      1.00000
     25     -16.2626      1.00000
     26     -15.3838      1.00000
     27     -15.3305      1.00000
     28     -15.3305      1.00000
     29     -15.2939      1.00000
     30     -15.2939      1.00000
     31     -15.2618      1.00000
     32     -13.9858      1.00000
     33     -13.9755      1.00000
     34     -13.9755      1.00000
     35     -13.9678      1.00000
     36     -13.9672      1.00000
     37     -13.9672      1.00000
     38     -11.6784      1.00000
     39     -11.6784      1.00000
     40     -11.6056      1.00000
     41     -11.6056      1.00000
     42     -11.5982      1.00000
     43     -11.5657      1.00000
     44     -11.5277      1.00000
     45     -11.5193      1.00000
     46     -11.4620      1.00000
     47     -11.4620      1.00000
     48     -11.4259      1.00000
     49     -11.4259      1.00000
     50     -10.4161      1.00000
     51     -10.1226      1.00000
     52     -10.1226      1.00000
     53     -10.1171      1.00000
     54     -10.1122      1.00000
     55     -10.1024      1.00000
     56     -10.1024      1.00000
     57      -9.5500      1.00000
     58      -9.2411      1.00000
     59      -9.2411      1.00000
     60      -9.0716      1.00000
     61      -9.0716      1.00000
     62      -9.0561      1.00000
     63      -8.9033      1.00000
     64      -8.9033      1.00000
     65      -8.8731      1.00000
     66      -8.8731      1.00000
     67      -8.8420      1.00000
     68      -8.7901      1.00000
     69      -8.7740      1.00000
     70      -8.7740      1.00000
     71      -8.7739      1.00000
     72      -8.7610      1.00000
     73      -8.7610      1.00000
     74      -8.7387      1.00000
     75      -7.4149      1.00000
     76      -7.4149      1.00000
     77      -7.2206      1.00000
     78      -7.2206      1.00000
     79      -7.2005      1.00000
     80      -7.1863      1.00000
     81      -7.1372      1.00000
     82      -7.1372      1.00000
     83      -7.1158      1.00000
     84      -7.0266      1.00000
     85      -7.0266      1.00000
     86      -6.9613      1.00000
     87      -6.3800      1.00000
     88      -6.3799      1.00000
     89      -6.1649      1.00000
     90      -6.1270      1.00000
     91      -6.1035      1.00000
     92      -6.1035      1.00000
     93      -5.7017      1.00000
     94      -5.7017      1.00000
     95      -4.7232      1.00000
     96      -4.7232      1.00000
     97      -4.6514      1.00000
     98      -4.6514      1.00000
     99      -4.4608      1.00000
    100      -4.1243      1.00000
    101      -4.1026      1.00000
    102      -3.8689      1.00000
    103      -3.8689      1.00000
    104      -3.1903      1.00000
    105      -3.1903      1.00000
    106      -2.5064      0.00000
    107      -1.3024      0.00000
    108      -1.3024      0.00000
    109      -1.2950      0.00000
    110      -1.2866      0.00000
    111      -1.2866      0.00000
    112      -1.2697      0.00000
    113       0.4589      0.00000
    114       0.4710      0.00000
    115       0.5000      0.00000
    116       0.5000      0.00000
    117       0.5439      0.00000
    118       0.5439      0.00000
    119       0.8195      0.00000
    120       1.3952      0.00000
    121       1.3952      0.00000
    122       1.4418      0.00000
    123       1.6392      0.00000
    124       1.9290      0.00000
    125       1.9290      0.00000
    126       1.9532      0.00000
    127       2.0969      0.00000
    128       2.1844      0.00000
    129       2.1844      0.00000
    130       2.2491      0.00000
    131       2.2491      0.00000
    132       2.2594      0.00000
    133       2.3082      0.00000
    134       2.5308      0.00000
    135       2.5309      0.00000
    136       2.5555      0.00000
    137       2.7331      0.00000
    138       2.7331      0.00000
    139       2.7703      0.00000
    140       2.7914      0.00000
    141       2.9213      0.00000
    142       2.9215      0.00000
    143       2.9547      0.00000
    144       2.9549      0.00000
    145       2.9570      0.00000
    146       3.0469      0.00000
    147       3.4659      0.00000
    148       3.6283      0.00000
    149       3.6284      0.00000
    150       3.9536      0.00000
    151       3.9537      0.00000
    152       3.9614      0.00000
    153       4.0160      0.00000
    154       4.0160      0.00000
    155       4.0377      0.00000
    156       4.0943      0.00000
    157       4.2832      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1399      1.00000
      2     -21.5827      1.00000
      3     -21.3548      1.00000
      4     -21.3237      1.00000
      5     -21.0165      1.00000
      6     -20.9433      1.00000
      7     -20.7617      1.00000
      8     -19.9134      1.00000
      9     -19.8441      1.00000
     10     -19.3385      1.00000
     11     -19.3321      1.00000
     12     -19.1403      1.00000
     13     -18.8294      1.00000
     14     -18.7919      1.00000
     15     -18.7791      1.00000
     16     -18.7512      1.00000
     17     -18.0841      1.00000
     18     -18.0823      1.00000
     19     -17.7458      1.00000
     20     -16.8324      1.00000
     21     -16.7718      1.00000
     22     -16.6699      1.00000
     23     -16.6540      1.00000
     24     -16.2123      1.00000
     25     -16.1947      1.00000
     26     -15.3512      1.00000
     27     -15.3362      1.00000
     28     -15.0117      1.00000
     29     -14.9665      1.00000
     30     -14.9297      1.00000
     31     -14.8220      1.00000
     32     -14.7918      1.00000
     33     -14.4325      1.00000
     34     -14.4288      1.00000
     35     -13.4649      1.00000
     36     -13.4593      1.00000
     37     -12.9743      1.00000
     38     -12.3667      1.00000
     39     -12.3362      1.00000
     40     -12.2009      1.00000
     41     -12.1700      1.00000
     42     -11.8507      1.00000
     43     -11.8348      1.00000
     44     -11.4739      1.00000
     45     -11.4169      1.00000
     46     -10.9824      1.00000
     47     -10.9650      1.00000
     48     -10.7718      1.00000
     49     -10.7369      1.00000
     50     -10.6603      1.00000
     51     -10.6464      1.00000
     52     -10.3732      1.00000
     53      -9.9017      1.00000
     54      -9.9010      1.00000
     55      -9.8274      1.00000
     56      -9.6945      1.00000
     57      -9.4691      1.00000
     58      -9.4284      1.00000
     59      -9.3774      1.00000
     60      -9.3615      1.00000
     61      -9.3095      1.00000
     62      -9.2981      1.00000
     63      -9.0658      1.00000
     64      -9.0328      1.00000
     65      -9.0004      1.00000
     66      -8.9759      1.00000
     67      -8.8777      1.00000
     68      -8.8423      1.00000
     69      -8.8310      1.00000
     70      -8.6566      1.00000
     71      -8.6061      1.00000
     72      -8.3587      1.00000
     73      -8.3233      1.00000
     74      -7.8586      1.00000
     75      -7.8085      1.00000
     76      -7.6817      1.00000
     77      -7.5918      1.00000
     78      -7.5158      1.00000
     79      -7.4803      1.00000
     80      -7.2204      1.00000
     81      -7.0865      1.00000
     82      -7.0583      1.00000
     83      -7.0468      1.00000
     84      -6.9335      1.00000
     85      -6.7539      1.00000
     86      -6.6269      1.00000
     87      -6.5660      1.00000
     88      -6.4608      1.00000
     89      -6.3962      1.00000
     90      -5.8827      1.00000
     91      -5.8639      1.00000
     92      -5.8408      1.00000
     93      -5.7832      1.00000
     94      -5.5809      1.00000
     95      -4.9419      1.00000
     96      -4.9407      1.00000
     97      -4.5861      1.00000
     98      -4.5554      1.00000
     99      -4.4442      1.00000
    100      -4.4086      1.00000
    101      -4.2306      1.00000
    102      -3.9554      1.00000
    103      -3.6983      1.00000
    104      -3.2839      1.00000
    105      -3.1383      1.00000
    106      -2.4869      0.00000
    107      -1.4786      0.00000
    108      -1.4477      0.00000
    109      -1.0521      0.00000
    110      -1.0453      0.00000
    111      -1.0079      0.00000
    112      -1.0019      0.00000
    113      -0.3324      0.00000
    114       0.0306      0.00000
    115       0.0652      0.00000
    116       0.8292      0.00000
    117       0.9480      0.00000
    118       0.9902      0.00000
    119       1.2590      0.00000
    120       1.2666      0.00000
    121       1.3464      0.00000
    122       1.4587      0.00000
    123       1.4706      0.00000
    124       1.5632      0.00000
    125       1.6835      0.00000
    126       1.7640      0.00000
    127       2.0351      0.00000
    128       2.0519      0.00000
    129       2.1159      0.00000
    130       2.1276      0.00000
    131       2.3807      0.00000
    132       2.4203      0.00000
    133       2.4266      0.00000
    134       2.4399      0.00000
    135       2.5992      0.00000
    136       2.7190      0.00000
    137       2.7287      0.00000
    138       2.8426      0.00000
    139       2.9308      0.00000
    140       2.9319      0.00000
    141       3.0059      0.00000
    142       3.0893      0.00000
    143       3.1667      0.00000
    144       3.2254      0.00000
    145       3.2463      0.00000
    146       3.2572      0.00000
    147       3.4858      0.00000
    148       3.4889      0.00000
    149       3.5070      0.00000
    150       3.6649      0.00000
    151       3.7241      0.00000
    152       3.8053      0.00000
    153       3.9882      0.00000
    154       4.0234      0.00000
    155       4.1355      0.00000
    156       4.1457      0.00000
    157       4.2415      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0516      1.00000
      2     -21.7962      1.00000
      3     -21.4418      1.00000
      4     -21.3967      1.00000
      5     -20.7235      1.00000
      6     -20.6496      1.00000
      7     -20.3505      1.00000
      8     -20.2941      1.00000
      9     -20.2811      1.00000
     10     -19.7518      1.00000
     11     -19.2444      1.00000
     12     -19.2298      1.00000
     13     -19.0225      1.00000
     14     -19.0174      1.00000
     15     -18.2013      1.00000
     16     -18.1293      1.00000
     17     -17.6473      1.00000
     18     -17.6438      1.00000
     19     -17.5188      1.00000
     20     -17.4491      1.00000
     21     -17.1630      1.00000
     22     -17.1539      1.00000
     23     -17.0687      1.00000
     24     -16.2090      1.00000
     25     -16.1913      1.00000
     26     -15.6987      1.00000
     27     -15.1524      1.00000
     28     -15.1405      1.00000
     29     -14.8306      1.00000
     30     -14.8233      1.00000
     31     -14.6093      1.00000
     32     -14.5703      1.00000
     33     -14.0364      1.00000
     34     -13.9848      1.00000
     35     -13.1873      1.00000
     36     -13.1413      1.00000
     37     -12.9227      1.00000
     38     -12.9096      1.00000
     39     -12.7254      1.00000
     40     -12.6970      1.00000
     41     -12.3510      1.00000
     42     -12.3425      1.00000
     43     -11.9387      1.00000
     44     -11.3383      1.00000
     45     -11.2776      1.00000
     46     -11.0427      1.00000
     47     -11.0221      1.00000
     48     -10.8798      1.00000
     49     -10.4250      1.00000
     50     -10.3908      1.00000
     51     -10.3072      1.00000
     52     -10.0887      1.00000
     53     -10.0582      1.00000
     54      -9.8905      1.00000
     55      -9.8830      1.00000
     56      -9.8402      1.00000
     57      -9.5320      1.00000
     58      -9.5287      1.00000
     59      -9.4820      1.00000
     60      -9.4160      1.00000
     61      -9.4133      1.00000
     62      -9.3953      1.00000
     63      -9.0988      1.00000
     64      -9.0827      1.00000
     65      -9.0467      1.00000
     66      -8.7581      1.00000
     67      -8.6890      1.00000
     68      -8.6505      1.00000
     69      -8.5521      1.00000
     70      -8.3234      1.00000
     71      -8.3030      1.00000
     72      -8.1340      1.00000
     73      -8.1311      1.00000
     74      -8.0897      1.00000
     75      -8.0667      1.00000
     76      -7.9843      1.00000
     77      -7.9661      1.00000
     78      -7.9598      1.00000
     79      -7.5423      1.00000
     80      -7.2265      1.00000
     81      -7.1646      1.00000
     82      -7.0484      1.00000
     83      -6.9561      1.00000
     84      -6.9520      1.00000
     85      -6.7307      1.00000
     86      -6.7086      1.00000
     87      -6.3588      1.00000
     88      -6.3021      1.00000
     89      -6.1364      1.00000
     90      -6.0089      1.00000
     91      -5.8217      1.00000
     92      -5.5399      1.00000
     93      -5.4872      1.00000
     94      -5.3155      1.00000
     95      -5.2494      1.00000
     96      -5.0570      1.00000
     97      -4.9509      1.00000
     98      -4.9199      1.00000
     99      -4.5130      1.00000
    100      -4.4136      1.00000
    101      -4.2467      1.00000
    102      -4.0558      1.00000
    103      -3.5394      1.00000
    104      -3.4023      1.00000
    105      -3.0699      1.00000
    106      -2.4711      0.00000
    107      -1.5765      0.00000
    108      -1.5328      0.00000
    109      -0.8510      0.00000
    110      -0.7492      0.00000
    111      -0.7302      0.00000
    112      -0.3911      0.00000
    113      -0.3577      0.00000
    114      -0.3495      0.00000
    115      -0.3315      0.00000
    116       0.4460      0.00000
    117       0.4834      0.00000
    118       0.8616      0.00000
    119       1.1959      0.00000
    120       1.3029      0.00000
    121       1.4015      0.00000
    122       1.4499      0.00000
    123       1.5649      0.00000
    124       1.7583      0.00000
    125       1.8120      0.00000
    126       1.8368      0.00000
    127       1.8458      0.00000
    128       1.9889      0.00000
    129       2.0985      0.00000
    130       2.1902      0.00000
    131       2.3003      0.00000
    132       2.4754      0.00000
    133       2.5244      0.00000
    134       2.5833      0.00000
    135       2.6314      0.00000
    136       2.6643      0.00000
    137       2.8112      0.00000
    138       2.9651      0.00000
    139       2.9836      0.00000
    140       3.0889      0.00000
    141       3.1525      0.00000
    142       3.3142      0.00000
    143       3.3374      0.00000
    144       3.4783      0.00000
    145       3.5293      0.00000
    146       3.5653      0.00000
    147       3.6092      0.00000
    148       3.6302      0.00000
    149       3.6712      0.00000
    150       3.6795      0.00000
    151       3.7997      0.00000
    152       3.8185      0.00000
    153       3.8856      0.00000
    154       3.9002      0.00000
    155       3.9402      0.00000
    156       3.9940      0.00000
    157       4.0095      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0771      1.00000
      2     -21.7097      1.00000
      3     -21.5896      1.00000
      4     -21.1142      1.00000
      5     -21.0672      1.00000
      6     -20.5814      1.00000
      7     -20.4705      1.00000
      8     -20.3546      1.00000
      9     -19.8062      1.00000
     10     -19.8060      1.00000
     11     -19.4413      1.00000
     12     -19.4057      1.00000
     13     -18.7330      1.00000
     14     -18.7298      1.00000
     15     -18.3782      1.00000
     16     -18.3338      1.00000
     17     -18.1937      1.00000
     18     -17.4337      1.00000
     19     -17.3585      1.00000
     20     -17.3519      1.00000
     21     -17.2823      1.00000
     22     -16.8891      1.00000
     23     -16.8248      1.00000
     24     -16.6871      1.00000
     25     -15.7456      1.00000
     26     -15.6566      1.00000
     27     -15.3239      1.00000
     28     -15.3138      1.00000
     29     -15.0222      1.00000
     30     -14.6145      1.00000
     31     -14.5623      1.00000
     32     -14.3280      1.00000
     33     -14.2564      1.00000
     34     -13.8991      1.00000
     35     -13.8963      1.00000
     36     -12.8965      1.00000
     37     -12.8711      1.00000
     38     -12.7441      1.00000
     39     -12.7437      1.00000
     40     -12.4536      1.00000
     41     -12.4399      1.00000
     42     -12.0884      1.00000
     43     -12.0409      1.00000
     44     -11.3711      1.00000
     45     -11.3678      1.00000
     46     -11.3036      1.00000
     47     -10.6976      1.00000
     48     -10.6650      1.00000
     49     -10.3907      1.00000
     50     -10.3404      1.00000
     51     -10.3209      1.00000
     52     -10.2450      1.00000
     53     -10.2255      1.00000
     54     -10.1798      1.00000
     55     -10.1072      1.00000
     56      -9.8175      1.00000
     57      -9.6257      1.00000
     58      -9.3847      1.00000
     59      -9.2736      1.00000
     60      -9.1795      1.00000
     61      -9.1546      1.00000
     62      -9.1370      1.00000
     63      -9.1046      1.00000
     64      -9.0896      1.00000
     65      -9.0337      1.00000
     66      -8.9226      1.00000
     67      -8.8738      1.00000
     68      -8.8646      1.00000
     69      -8.5958      1.00000
     70      -8.5815      1.00000
     71      -8.5110      1.00000
     72      -8.3159      1.00000
     73      -8.2569      1.00000
     74      -7.9342      1.00000
     75      -7.9141      1.00000
     76      -7.6946      1.00000
     77      -7.6315      1.00000
     78      -7.6012      1.00000
     79      -7.5566      1.00000
     80      -7.4379      1.00000
     81      -7.4249      1.00000
     82      -7.2264      1.00000
     83      -7.1403      1.00000
     84      -6.6754      1.00000
     85      -6.6468      1.00000
     86      -6.5401      1.00000
     87      -6.5154      1.00000
     88      -6.1502      1.00000
     89      -6.1135      1.00000
     90      -5.9934      1.00000
     91      -5.9483      1.00000
     92      -5.9361      1.00000
     93      -5.4827      1.00000
     94      -5.3009      1.00000
     95      -5.1779      1.00000
     96      -5.0442      1.00000
     97      -4.9016      1.00000
     98      -4.5914      1.00000
     99      -4.5704      1.00000
    100      -4.4214      1.00000
    101      -4.2635      1.00000
    102      -4.1383      1.00000
    103      -3.5601      1.00000
    104      -3.3900      1.00000
    105      -2.9729      1.00000
    106      -2.4780      0.00000
    107      -1.8915      0.00000
    108      -1.0181      0.00000
    109      -0.9583      0.00000
    110      -0.9352      0.00000
    111      -0.6562      0.00000
    112      -0.6511      0.00000
    113      -0.5537      0.00000
    114      -0.5169      0.00000
    115       0.4404      0.00000
    116       0.4575      0.00000
    117       0.5479      0.00000
    118       0.8528      0.00000
    119       1.1296      0.00000
    120       1.1549      0.00000
    121       1.2048      0.00000
    122       1.3449      0.00000
    123       1.6564      0.00000
    124       1.7343      0.00000
    125       1.7998      0.00000
    126       1.8682      0.00000
    127       1.9850      0.00000
    128       2.0681      0.00000
    129       2.1189      0.00000
    130       2.2549      0.00000
    131       2.3225      0.00000
    132       2.3306      0.00000
    133       2.5421      0.00000
    134       2.6609      0.00000
    135       2.7741      0.00000
    136       2.7989      0.00000
    137       2.8352      0.00000
    138       2.8619      0.00000
    139       2.8914      0.00000
    140       3.0508      0.00000
    141       3.0846      0.00000
    142       3.1584      0.00000
    143       3.2483      0.00000
    144       3.2894      0.00000
    145       3.4219      0.00000
    146       3.4422      0.00000
    147       3.5268      0.00000
    148       3.6020      0.00000
    149       3.6298      0.00000
    150       3.7814      0.00000
    151       3.8218      0.00000
    152       3.8487      0.00000
    153       3.8948      0.00000
    154       3.9601      0.00000
    155       4.0278      0.00000
    156       4.0572      0.00000
    157       4.1236      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0064      1.00000
      2     -21.8137      1.00000
      3     -21.6644      1.00000
      4     -21.1290      1.00000
      5     -20.7806      1.00000
      6     -20.7359      1.00000
      7     -20.2365      1.00000
      8     -20.1914      1.00000
      9     -20.0015      1.00000
     10     -19.9951      1.00000
     11     -19.7080      1.00000
     12     -19.5915      1.00000
     13     -18.6393      1.00000
     14     -18.5177      1.00000
     15     -18.1028      1.00000
     16     -18.0467      1.00000
     17     -17.8676      1.00000
     18     -17.8597      1.00000
     19     -17.5682      1.00000
     20     -17.5190      1.00000
     21     -16.9956      1.00000
     22     -16.9707      1.00000
     23     -16.8915      1.00000
     24     -16.8596      1.00000
     25     -15.8413      1.00000
     26     -15.6251      1.00000
     27     -15.5886      1.00000
     28     -15.5773      1.00000
     29     -14.9759      1.00000
     30     -14.2991      1.00000
     31     -14.2565      1.00000
     32     -14.0217      1.00000
     33     -13.7070      1.00000
     34     -13.6949      1.00000
     35     -13.5698      1.00000
     36     -13.5340      1.00000
     37     -13.3584      1.00000
     38     -13.3071      1.00000
     39     -13.0892      1.00000
     40     -12.3745      1.00000
     41     -11.9272      1.00000
     42     -11.8648      1.00000
     43     -11.8311      1.00000
     44     -11.7344      1.00000
     45     -11.4105      1.00000
     46     -11.3986      1.00000
     47     -10.8823      1.00000
     48     -10.8607      1.00000
     49     -10.5628      1.00000
     50     -10.4454      1.00000
     51     -10.2753      1.00000
     52      -9.9931      1.00000
     53      -9.9597      1.00000
     54      -9.8834      1.00000
     55      -9.7666      1.00000
     56      -9.7268      1.00000
     57      -9.7140      1.00000
     58      -9.5410      1.00000
     59      -9.5227      1.00000
     60      -9.5046      1.00000
     61      -9.4882      1.00000
     62      -9.1873      1.00000
     63      -9.1211      1.00000
     64      -8.8146      1.00000
     65      -8.7942      1.00000
     66      -8.7338      1.00000
     67      -8.7322      1.00000
     68      -8.6584      1.00000
     69      -8.4452      1.00000
     70      -8.4340      1.00000
     71      -8.3172      1.00000
     72      -8.2917      1.00000
     73      -8.2030      1.00000
     74      -8.1925      1.00000
     75      -8.1167      1.00000
     76      -8.0619      1.00000
     77      -7.8094      1.00000
     78      -7.7834      1.00000
     79      -7.6777      1.00000
     80      -7.5540      1.00000
     81      -7.3184      1.00000
     82      -7.2774      1.00000
     83      -6.7839      1.00000
     84      -6.6482      1.00000
     85      -6.6308      1.00000
     86      -6.5013      1.00000
     87      -6.3145      1.00000
     88      -6.2254      1.00000
     89      -6.2044      1.00000
     90      -6.0513      1.00000
     91      -5.7624      1.00000
     92      -5.5808      1.00000
     93      -5.5101      1.00000
     94      -5.4382      1.00000
     95      -5.2695      1.00000
     96      -4.9638      1.00000
     97      -4.9634      1.00000
     98      -4.9222      1.00000
     99      -4.6098      1.00000
    100      -4.4248      1.00000
    101      -4.2502      1.00000
    102      -4.2233      1.00000
    103      -3.4916      1.00000
    104      -3.4472      1.00000
    105      -2.7835      1.00000
    106      -2.4750      0.00000
    107      -2.1422      0.00000
    108      -0.9319      0.00000
    109      -0.9217      0.00000
    110      -0.8872      0.00000
    111      -0.8834      0.00000
    112      -0.2302      0.00000
    113      -0.2287      0.00000
    114      -0.0594      0.00000
    115      -0.0462      0.00000
    116       0.2414      0.00000
    117       0.2634      0.00000
    118       0.7740      0.00000
    119       0.8843      0.00000
    120       0.9341      0.00000
    121       1.0675      0.00000
    122       1.3595      0.00000
    123       1.7090      0.00000
    124       1.7416      0.00000
    125       1.8464      0.00000
    126       1.9911      0.00000
    127       2.0035      0.00000
    128       2.1555      0.00000
    129       2.1577      0.00000
    130       2.2870      0.00000
    131       2.4268      0.00000
    132       2.5033      0.00000
    133       2.5552      0.00000
    134       2.7945      0.00000
    135       2.8727      0.00000
    136       2.9976      0.00000
    137       3.0361      0.00000
    138       3.0627      0.00000
    139       3.0722      0.00000
    140       3.0796      0.00000
    141       3.0994      0.00000
    142       3.1866      0.00000
    143       3.2646      0.00000
    144       3.3093      0.00000
    145       3.4270      0.00000
    146       3.4751      0.00000
    147       3.4799      0.00000
    148       3.5073      0.00000
    149       3.5507      0.00000
    150       3.5716      0.00000
    151       3.5771      0.00000
    152       3.6459      0.00000
    153       3.7039      0.00000
    154       3.9017      0.00000
    155       4.0033      0.00000
    156       4.0286      0.00000
    157       4.0461      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1734      1.00000
      2     -21.4080      1.00000
      3     -21.2097      1.00000
      4     -21.2097      1.00000
      5     -21.1311      1.00000
      6     -21.1311      1.00000
      7     -21.1166      1.00000
      8     -19.4370      1.00000
      9     -19.4071      1.00000
     10     -19.4070      1.00000
     11     -19.3313      1.00000
     12     -19.3313      1.00000
     13     -19.3045      1.00000
     14     -18.5090      1.00000
     15     -18.5090      1.00000
     16     -18.4796      1.00000
     17     -18.4480      1.00000
     18     -18.4212      1.00000
     19     -18.4212      1.00000
     20     -16.3946      1.00000
     21     -16.3946      1.00000
     22     -16.3101      1.00000
     23     -16.3101      1.00000
     24     -16.2787      1.00000
     25     -16.2626      1.00000
     26     -15.3838      1.00000
     27     -15.3305      1.00000
     28     -15.3305      1.00000
     29     -15.2939      1.00000
     30     -15.2939      1.00000
     31     -15.2618      1.00000
     32     -13.9858      1.00000
     33     -13.9755      1.00000
     34     -13.9755      1.00000
     35     -13.9678      1.00000
     36     -13.9672      1.00000
     37     -13.9672      1.00000
     38     -11.6784      1.00000
     39     -11.6784      1.00000
     40     -11.6056      1.00000
     41     -11.6056      1.00000
     42     -11.5982      1.00000
     43     -11.5657      1.00000
     44     -11.5277      1.00000
     45     -11.5193      1.00000
     46     -11.4620      1.00000
     47     -11.4620      1.00000
     48     -11.4259      1.00000
     49     -11.4259      1.00000
     50     -10.4161      1.00000
     51     -10.1226      1.00000
     52     -10.1226      1.00000
     53     -10.1171      1.00000
     54     -10.1122      1.00000
     55     -10.1024      1.00000
     56     -10.1024      1.00000
     57      -9.5500      1.00000
     58      -9.2411      1.00000
     59      -9.2411      1.00000
     60      -9.0716      1.00000
     61      -9.0716      1.00000
     62      -9.0561      1.00000
     63      -8.9033      1.00000
     64      -8.9033      1.00000
     65      -8.8731      1.00000
     66      -8.8731      1.00000
     67      -8.8420      1.00000
     68      -8.7901      1.00000
     69      -8.7740      1.00000
     70      -8.7740      1.00000
     71      -8.7739      1.00000
     72      -8.7610      1.00000
     73      -8.7610      1.00000
     74      -8.7387      1.00000
     75      -7.4149      1.00000
     76      -7.4149      1.00000
     77      -7.2206      1.00000
     78      -7.2206      1.00000
     79      -7.2005      1.00000
     80      -7.1863      1.00000
     81      -7.1372      1.00000
     82      -7.1372      1.00000
     83      -7.1158      1.00000
     84      -7.0266      1.00000
     85      -7.0266      1.00000
     86      -6.9613      1.00000
     87      -6.3799      1.00000
     88      -6.3799      1.00000
     89      -6.1649      1.00000
     90      -6.1270      1.00000
     91      -6.1035      1.00000
     92      -6.1035      1.00000
     93      -5.7017      1.00000
     94      -5.7017      1.00000
     95      -4.7232      1.00000
     96      -4.7232      1.00000
     97      -4.6514      1.00000
     98      -4.6514      1.00000
     99      -4.4608      1.00000
    100      -4.1243      1.00000
    101      -4.1026      1.00000
    102      -3.8689      1.00000
    103      -3.8689      1.00000
    104      -3.1903      1.00000
    105      -3.1903      1.00000
    106      -2.5063      0.00000
    107      -1.3024      0.00000
    108      -1.3024      0.00000
    109      -1.2950      0.00000
    110      -1.2866      0.00000
    111      -1.2866      0.00000
    112      -1.2697      0.00000
    113       0.4589      0.00000
    114       0.4710      0.00000
    115       0.5000      0.00000
    116       0.5000      0.00000
    117       0.5439      0.00000
    118       0.5439      0.00000
    119       0.8198      0.00000
    120       1.3955      0.00000
    121       1.3955      0.00000
    122       1.4426      0.00000
    123       1.6370      0.00000
    124       1.9294      0.00000
    125       1.9294      0.00000
    126       1.9536      0.00000
    127       2.0969      0.00000
    128       2.1844      0.00000
    129       2.1844      0.00000
    130       2.2491      0.00000
    131       2.2491      0.00000
    132       2.2594      0.00000
    133       2.3083      0.00000
    134       2.5312      0.00000
    135       2.5312      0.00000
    136       2.5551      0.00000
    137       2.7337      0.00000
    138       2.7337      0.00000
    139       2.7709      0.00000
    140       2.7903      0.00000
    141       2.9194      0.00000
    142       2.9196      0.00000
    143       2.9525      0.00000
    144       2.9527      0.00000
    145       2.9550      0.00000
    146       3.0455      0.00000
    147       3.4651      0.00000
    148       3.6280      0.00000
    149       3.6281      0.00000
    150       3.9523      0.00000
    151       3.9524      0.00000
    152       3.9602      0.00000
    153       4.0155      0.00000
    154       4.0155      0.00000
    155       4.0371      0.00000
    156       4.0942      0.00000
    157       4.2831      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1399      1.00000
      2     -21.5827      1.00000
      3     -21.3548      1.00000
      4     -21.3237      1.00000
      5     -21.0165      1.00000
      6     -20.9433      1.00000
      7     -20.7617      1.00000
      8     -19.9134      1.00000
      9     -19.8441      1.00000
     10     -19.3385      1.00000
     11     -19.3321      1.00000
     12     -19.1403      1.00000
     13     -18.8294      1.00000
     14     -18.7919      1.00000
     15     -18.7791      1.00000
     16     -18.7512      1.00000
     17     -18.0841      1.00000
     18     -18.0823      1.00000
     19     -17.7458      1.00000
     20     -16.8324      1.00000
     21     -16.7718      1.00000
     22     -16.6699      1.00000
     23     -16.6540      1.00000
     24     -16.2123      1.00000
     25     -16.1947      1.00000
     26     -15.3512      1.00000
     27     -15.3362      1.00000
     28     -15.0117      1.00000
     29     -14.9665      1.00000
     30     -14.9297      1.00000
     31     -14.8220      1.00000
     32     -14.7918      1.00000
     33     -14.4325      1.00000
     34     -14.4288      1.00000
     35     -13.4649      1.00000
     36     -13.4593      1.00000
     37     -12.9743      1.00000
     38     -12.3667      1.00000
     39     -12.3362      1.00000
     40     -12.2009      1.00000
     41     -12.1700      1.00000
     42     -11.8507      1.00000
     43     -11.8348      1.00000
     44     -11.4739      1.00000
     45     -11.4169      1.00000
     46     -10.9824      1.00000
     47     -10.9650      1.00000
     48     -10.7718      1.00000
     49     -10.7369      1.00000
     50     -10.6603      1.00000
     51     -10.6464      1.00000
     52     -10.3732      1.00000
     53      -9.9017      1.00000
     54      -9.9010      1.00000
     55      -9.8274      1.00000
     56      -9.6945      1.00000
     57      -9.4691      1.00000
     58      -9.4284      1.00000
     59      -9.3774      1.00000
     60      -9.3615      1.00000
     61      -9.3095      1.00000
     62      -9.2981      1.00000
     63      -9.0658      1.00000
     64      -9.0328      1.00000
     65      -9.0004      1.00000
     66      -8.9759      1.00000
     67      -8.8777      1.00000
     68      -8.8423      1.00000
     69      -8.8310      1.00000
     70      -8.6566      1.00000
     71      -8.6061      1.00000
     72      -8.3587      1.00000
     73      -8.3233      1.00000
     74      -7.8586      1.00000
     75      -7.8085      1.00000
     76      -7.6817      1.00000
     77      -7.5918      1.00000
     78      -7.5158      1.00000
     79      -7.4803      1.00000
     80      -7.2204      1.00000
     81      -7.0865      1.00000
     82      -7.0583      1.00000
     83      -7.0468      1.00000
     84      -6.9335      1.00000
     85      -6.7539      1.00000
     86      -6.6269      1.00000
     87      -6.5660      1.00000
     88      -6.4608      1.00000
     89      -6.3962      1.00000
     90      -5.8827      1.00000
     91      -5.8639      1.00000
     92      -5.8408      1.00000
     93      -5.7832      1.00000
     94      -5.5809      1.00000
     95      -4.9419      1.00000
     96      -4.9407      1.00000
     97      -4.5861      1.00000
     98      -4.5554      1.00000
     99      -4.4442      1.00000
    100      -4.4086      1.00000
    101      -4.2306      1.00000
    102      -3.9554      1.00000
    103      -3.6983      1.00000
    104      -3.2839      1.00000
    105      -3.1383      1.00000
    106      -2.4869      0.00000
    107      -1.4786      0.00000
    108      -1.4477      0.00000
    109      -1.0521      0.00000
    110      -1.0453      0.00000
    111      -1.0079      0.00000
    112      -1.0019      0.00000
    113      -0.3324      0.00000
    114       0.0306      0.00000
    115       0.0652      0.00000
    116       0.8296      0.00000
    117       0.9480      0.00000
    118       0.9902      0.00000
    119       1.2592      0.00000
    120       1.2667      0.00000
    121       1.3466      0.00000
    122       1.4588      0.00000
    123       1.4709      0.00000
    124       1.5637      0.00000
    125       1.6818      0.00000
    126       1.7640      0.00000
    127       2.0353      0.00000
    128       2.0522      0.00000
    129       2.1159      0.00000
    130       2.1277      0.00000
    131       2.3810      0.00000
    132       2.4203      0.00000
    133       2.4271      0.00000
    134       2.4392      0.00000
    135       2.5982      0.00000
    136       2.7172      0.00000
    137       2.7267      0.00000
    138       2.8429      0.00000
    139       2.9299      0.00000
    140       2.9323      0.00000
    141       3.0058      0.00000
    142       3.0894      0.00000
    143       3.1666      0.00000
    144       3.2259      0.00000
    145       3.2445      0.00000
    146       3.2554      0.00000
    147       3.4857      0.00000
    148       3.4880      0.00000
    149       3.5053      0.00000
    150       3.6639      0.00000
    151       3.7234      0.00000
    152       3.8048      0.00000
    153       3.9876      0.00000
    154       4.0233      0.00000
    155       4.1353      0.00000
    156       4.1457      0.00000
    157       4.2649      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0516      1.00000
      2     -21.7962      1.00000
      3     -21.4418      1.00000
      4     -21.3967      1.00000
      5     -20.7235      1.00000
      6     -20.6496      1.00000
      7     -20.3505      1.00000
      8     -20.2941      1.00000
      9     -20.2811      1.00000
     10     -19.7518      1.00000
     11     -19.2444      1.00000
     12     -19.2298      1.00000
     13     -19.0225      1.00000
     14     -19.0174      1.00000
     15     -18.2013      1.00000
     16     -18.1293      1.00000
     17     -17.6473      1.00000
     18     -17.6438      1.00000
     19     -17.5188      1.00000
     20     -17.4491      1.00000
     21     -17.1630      1.00000
     22     -17.1539      1.00000
     23     -17.0687      1.00000
     24     -16.2090      1.00000
     25     -16.1913      1.00000
     26     -15.6987      1.00000
     27     -15.1524      1.00000
     28     -15.1405      1.00000
     29     -14.8306      1.00000
     30     -14.8233      1.00000
     31     -14.6093      1.00000
     32     -14.5703      1.00000
     33     -14.0364      1.00000
     34     -13.9848      1.00000
     35     -13.1873      1.00000
     36     -13.1413      1.00000
     37     -12.9227      1.00000
     38     -12.9096      1.00000
     39     -12.7254      1.00000
     40     -12.6970      1.00000
     41     -12.3510      1.00000
     42     -12.3425      1.00000
     43     -11.9387      1.00000
     44     -11.3383      1.00000
     45     -11.2776      1.00000
     46     -11.0427      1.00000
     47     -11.0221      1.00000
     48     -10.8798      1.00000
     49     -10.4250      1.00000
     50     -10.3908      1.00000
     51     -10.3072      1.00000
     52     -10.0887      1.00000
     53     -10.0582      1.00000
     54      -9.8905      1.00000
     55      -9.8830      1.00000
     56      -9.8402      1.00000
     57      -9.5320      1.00000
     58      -9.5287      1.00000
     59      -9.4820      1.00000
     60      -9.4160      1.00000
     61      -9.4133      1.00000
     62      -9.3953      1.00000
     63      -9.0988      1.00000
     64      -9.0827      1.00000
     65      -9.0467      1.00000
     66      -8.7581      1.00000
     67      -8.6890      1.00000
     68      -8.6505      1.00000
     69      -8.5521      1.00000
     70      -8.3234      1.00000
     71      -8.3030      1.00000
     72      -8.1340      1.00000
     73      -8.1311      1.00000
     74      -8.0897      1.00000
     75      -8.0667      1.00000
     76      -7.9843      1.00000
     77      -7.9661      1.00000
     78      -7.9598      1.00000
     79      -7.5423      1.00000
     80      -7.2265      1.00000
     81      -7.1646      1.00000
     82      -7.0484      1.00000
     83      -6.9561      1.00000
     84      -6.9520      1.00000
     85      -6.7307      1.00000
     86      -6.7086      1.00000
     87      -6.3588      1.00000
     88      -6.3021      1.00000
     89      -6.1364      1.00000
     90      -6.0089      1.00000
     91      -5.8217      1.00000
     92      -5.5399      1.00000
     93      -5.4872      1.00000
     94      -5.3155      1.00000
     95      -5.2494      1.00000
     96      -5.0570      1.00000
     97      -4.9509      1.00000
     98      -4.9199      1.00000
     99      -4.5130      1.00000
    100      -4.4136      1.00000
    101      -4.2467      1.00000
    102      -4.0558      1.00000
    103      -3.5394      1.00000
    104      -3.4023      1.00000
    105      -3.0699      1.00000
    106      -2.4710      0.00000
    107      -1.5765      0.00000
    108      -1.5328      0.00000
    109      -0.8509      0.00000
    110      -0.7492      0.00000
    111      -0.7302      0.00000
    112      -0.3911      0.00000
    113      -0.3577      0.00000
    114      -0.3495      0.00000
    115      -0.3315      0.00000
    116       0.4461      0.00000
    117       0.4834      0.00000
    118       0.8619      0.00000
    119       1.1962      0.00000
    120       1.3032      0.00000
    121       1.4015      0.00000
    122       1.4499      0.00000
    123       1.5655      0.00000
    124       1.7585      0.00000
    125       1.8109      0.00000
    126       1.8367      0.00000
    127       1.8458      0.00000
    128       1.9886      0.00000
    129       2.0967      0.00000
    130       2.1904      0.00000
    131       2.3007      0.00000
    132       2.4755      0.00000
    133       2.5250      0.00000
    134       2.5833      0.00000
    135       2.6294      0.00000
    136       2.6623      0.00000
    137       2.8105      0.00000
    138       2.9652      0.00000
    139       2.9839      0.00000
    140       3.0882      0.00000
    141       3.1521      0.00000
    142       3.3144      0.00000
    143       3.3378      0.00000
    144       3.4781      0.00000
    145       3.5292      0.00000
    146       3.5646      0.00000
    147       3.6092      0.00000
    148       3.6296      0.00000
    149       3.6694      0.00000
    150       3.6774      0.00000
    151       3.7998      0.00000
    152       3.8189      0.00000
    153       3.8856      0.00000
    154       3.9006      0.00000
    155       3.9404      0.00000
    156       3.9937      0.00000
    157       4.0095      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0771      1.00000
      2     -21.7097      1.00000
      3     -21.5896      1.00000
      4     -21.1142      1.00000
      5     -21.0672      1.00000
      6     -20.5814      1.00000
      7     -20.4705      1.00000
      8     -20.3546      1.00000
      9     -19.8062      1.00000
     10     -19.8060      1.00000
     11     -19.4413      1.00000
     12     -19.4057      1.00000
     13     -18.7330      1.00000
     14     -18.7298      1.00000
     15     -18.3782      1.00000
     16     -18.3338      1.00000
     17     -18.1937      1.00000
     18     -17.4337      1.00000
     19     -17.3585      1.00000
     20     -17.3519      1.00000
     21     -17.2823      1.00000
     22     -16.8891      1.00000
     23     -16.8248      1.00000
     24     -16.6871      1.00000
     25     -15.7456      1.00000
     26     -15.6566      1.00000
     27     -15.3239      1.00000
     28     -15.3138      1.00000
     29     -15.0222      1.00000
     30     -14.6145      1.00000
     31     -14.5623      1.00000
     32     -14.3280      1.00000
     33     -14.2564      1.00000
     34     -13.8991      1.00000
     35     -13.8963      1.00000
     36     -12.8965      1.00000
     37     -12.8711      1.00000
     38     -12.7441      1.00000
     39     -12.7437      1.00000
     40     -12.4536      1.00000
     41     -12.4399      1.00000
     42     -12.0884      1.00000
     43     -12.0409      1.00000
     44     -11.3711      1.00000
     45     -11.3678      1.00000
     46     -11.3036      1.00000
     47     -10.6976      1.00000
     48     -10.6650      1.00000
     49     -10.3907      1.00000
     50     -10.3404      1.00000
     51     -10.3209      1.00000
     52     -10.2450      1.00000
     53     -10.2255      1.00000
     54     -10.1798      1.00000
     55     -10.1072      1.00000
     56      -9.8175      1.00000
     57      -9.6257      1.00000
     58      -9.3847      1.00000
     59      -9.2736      1.00000
     60      -9.1795      1.00000
     61      -9.1546      1.00000
     62      -9.1370      1.00000
     63      -9.1046      1.00000
     64      -9.0896      1.00000
     65      -9.0337      1.00000
     66      -8.9226      1.00000
     67      -8.8738      1.00000
     68      -8.8646      1.00000
     69      -8.5958      1.00000
     70      -8.5815      1.00000
     71      -8.5110      1.00000
     72      -8.3159      1.00000
     73      -8.2569      1.00000
     74      -7.9342      1.00000
     75      -7.9141      1.00000
     76      -7.6946      1.00000
     77      -7.6315      1.00000
     78      -7.6012      1.00000
     79      -7.5566      1.00000
     80      -7.4379      1.00000
     81      -7.4249      1.00000
     82      -7.2264      1.00000
     83      -7.1403      1.00000
     84      -6.6754      1.00000
     85      -6.6468      1.00000
     86      -6.5401      1.00000
     87      -6.5154      1.00000
     88      -6.1502      1.00000
     89      -6.1135      1.00000
     90      -5.9934      1.00000
     91      -5.9483      1.00000
     92      -5.9361      1.00000
     93      -5.4827      1.00000
     94      -5.3009      1.00000
     95      -5.1779      1.00000
     96      -5.0442      1.00000
     97      -4.9016      1.00000
     98      -4.5914      1.00000
     99      -4.5704      1.00000
    100      -4.4214      1.00000
    101      -4.2635      1.00000
    102      -4.1383      1.00000
    103      -3.5601      1.00000
    104      -3.3900      1.00000
    105      -2.9729      1.00000
    106      -2.4780      0.00000
    107      -1.8915      0.00000
    108      -1.0181      0.00000
    109      -0.9583      0.00000
    110      -0.9352      0.00000
    111      -0.6562      0.00000
    112      -0.6511      0.00000
    113      -0.5537      0.00000
    114      -0.5169      0.00000
    115       0.4404      0.00000
    116       0.4575      0.00000
    117       0.5479      0.00000
    118       0.8532      0.00000
    119       1.1297      0.00000
    120       1.1549      0.00000
    121       1.2051      0.00000
    122       1.3451      0.00000
    123       1.6571      0.00000
    124       1.7345      0.00000
    125       1.7980      0.00000
    126       1.8683      0.00000
    127       1.9850      0.00000
    128       2.0681      0.00000
    129       2.1195      0.00000
    130       2.2537      0.00000
    131       2.3204      0.00000
    132       2.3307      0.00000
    133       2.5415      0.00000
    134       2.6612      0.00000
    135       2.7744      0.00000
    136       2.7982      0.00000
    137       2.8352      0.00000
    138       2.8624      0.00000
    139       2.8914      0.00000
    140       3.0498      0.00000
    141       3.0828      0.00000
    142       3.1570      0.00000
    143       3.2476      0.00000
    144       3.2883      0.00000
    145       3.4221      0.00000
    146       3.4422      0.00000
    147       3.5268      0.00000
    148       3.6019      0.00000
    149       3.6304      0.00000
    150       3.7813      0.00000
    151       3.8219      0.00000
    152       3.8476      0.00000
    153       3.8927      0.00000
    154       3.9602      0.00000
    155       4.0266      0.00000
    156       4.0576      0.00000
    157       4.1229      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0064      1.00000
      2     -21.8137      1.00000
      3     -21.6644      1.00000
      4     -21.1290      1.00000
      5     -20.7806      1.00000
      6     -20.7359      1.00000
      7     -20.2365      1.00000
      8     -20.1914      1.00000
      9     -20.0015      1.00000
     10     -19.9951      1.00000
     11     -19.7080      1.00000
     12     -19.5915      1.00000
     13     -18.6393      1.00000
     14     -18.5177      1.00000
     15     -18.1028      1.00000
     16     -18.0467      1.00000
     17     -17.8676      1.00000
     18     -17.8597      1.00000
     19     -17.5682      1.00000
     20     -17.5190      1.00000
     21     -16.9956      1.00000
     22     -16.9707      1.00000
     23     -16.8915      1.00000
     24     -16.8596      1.00000
     25     -15.8413      1.00000
     26     -15.6251      1.00000
     27     -15.5886      1.00000
     28     -15.5773      1.00000
     29     -14.9759      1.00000
     30     -14.2991      1.00000
     31     -14.2565      1.00000
     32     -14.0217      1.00000
     33     -13.7070      1.00000
     34     -13.6949      1.00000
     35     -13.5698      1.00000
     36     -13.5340      1.00000
     37     -13.3584      1.00000
     38     -13.3071      1.00000
     39     -13.0892      1.00000
     40     -12.3745      1.00000
     41     -11.9272      1.00000
     42     -11.8648      1.00000
     43     -11.8311      1.00000
     44     -11.7344      1.00000
     45     -11.4105      1.00000
     46     -11.3986      1.00000
     47     -10.8823      1.00000
     48     -10.8607      1.00000
     49     -10.5628      1.00000
     50     -10.4454      1.00000
     51     -10.2753      1.00000
     52      -9.9931      1.00000
     53      -9.9597      1.00000
     54      -9.8834      1.00000
     55      -9.7666      1.00000
     56      -9.7268      1.00000
     57      -9.7140      1.00000
     58      -9.5410      1.00000
     59      -9.5227      1.00000
     60      -9.5046      1.00000
     61      -9.4882      1.00000
     62      -9.1873      1.00000
     63      -9.1211      1.00000
     64      -8.8146      1.00000
     65      -8.7942      1.00000
     66      -8.7338      1.00000
     67      -8.7322      1.00000
     68      -8.6584      1.00000
     69      -8.4452      1.00000
     70      -8.4339      1.00000
     71      -8.3172      1.00000
     72      -8.2917      1.00000
     73      -8.2030      1.00000
     74      -8.1925      1.00000
     75      -8.1167      1.00000
     76      -8.0619      1.00000
     77      -7.8094      1.00000
     78      -7.7834      1.00000
     79      -7.6777      1.00000
     80      -7.5540      1.00000
     81      -7.3184      1.00000
     82      -7.2774      1.00000
     83      -6.7839      1.00000
     84      -6.6482      1.00000
     85      -6.6308      1.00000
     86      -6.5013      1.00000
     87      -6.3145      1.00000
     88      -6.2254      1.00000
     89      -6.2044      1.00000
     90      -6.0513      1.00000
     91      -5.7624      1.00000
     92      -5.5808      1.00000
     93      -5.5101      1.00000
     94      -5.4382      1.00000
     95      -5.2695      1.00000
     96      -4.9638      1.00000
     97      -4.9634      1.00000
     98      -4.9222      1.00000
     99      -4.6098      1.00000
    100      -4.4248      1.00000
    101      -4.2502      1.00000
    102      -4.2233      1.00000
    103      -3.4916      1.00000
    104      -3.4472      1.00000
    105      -2.7835      1.00000
    106      -2.4750      0.00000
    107      -2.1422      0.00000
    108      -0.9319      0.00000
    109      -0.9217      0.00000
    110      -0.8872      0.00000
    111      -0.8834      0.00000
    112      -0.2302      0.00000
    113      -0.2287      0.00000
    114      -0.0594      0.00000
    115      -0.0462      0.00000
    116       0.2414      0.00000
    117       0.2634      0.00000
    118       0.7741      0.00000
    119       0.8843      0.00000
    120       0.9344      0.00000
    121       1.0679      0.00000
    122       1.3597      0.00000
    123       1.7094      0.00000
    124       1.7420      0.00000
    125       1.8468      0.00000
    126       1.9896      0.00000
    127       2.0017      0.00000
    128       2.1557      0.00000
    129       2.1577      0.00000
    130       2.2850      0.00000
    131       2.4269      0.00000
    132       2.5034      0.00000
    133       2.5553      0.00000
    134       2.7946      0.00000
    135       2.8728      0.00000
    136       2.9970      0.00000
    137       3.0353      0.00000
    138       3.0618      0.00000
    139       3.0722      0.00000
    140       3.0785      0.00000
    141       3.0994      0.00000
    142       3.1863      0.00000
    143       3.2652      0.00000
    144       3.3085      0.00000
    145       3.4274      0.00000
    146       3.4755      0.00000
    147       3.4798      0.00000
    148       3.5074      0.00000
    149       3.5498      0.00000
    150       3.5714      0.00000
    151       3.5750      0.00000
    152       3.6453      0.00000
    153       3.7039      0.00000
    154       3.9014      0.00000
    155       4.0037      0.00000
    156       4.0282      0.00000
    157       4.0465      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8258   -2.8467   -2.2018    2.8759   -0.6580   16.9857    0.1524    0.1464    0.2228   -0.3655
x    -3.1631    0.1312   -0.1179    0.0284    0.0270   -2.9492   -0.0449   -0.0205    0.0227   -0.0093
x    -0.0958   -0.0034    0.0000   -0.0009    0.0024   -0.0239    0.0007   -0.0004    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8258    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0013    0.0007   -0.0001   -0.0958   -0.0184    0.0601   -0.0361
y     0.0954   -3.1631   -0.4070    0.0471   -1.2872   -0.4603
z   201.8258    1.1420    0.0668    0.0358    0.0139    0.0804   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1107   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1175
z    -0.2738    0.0106    0.0339    0.0841   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5023   -3.7630    5.7072   -1.8822   16.9631    1.7838   -0.4616   -0.2002    0.1723
x    -2.7699    0.0359   -0.0389    0.0167    0.0216   -2.2381   -0.0335   -0.0164    0.0232   -0.0106
x    -0.0861   -0.0030    0.0000   -0.0008    0.0020   -0.0358    0.0011   -0.0005    0.0002    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0002    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0001   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8077    6.8753   -4.6172    2.5189   16.9631    0.5512   -0.0965   -0.0419    0.0532
y    -2.7699   -0.0480    0.0315   -0.0304    0.0423   -2.2381   -0.0655    0.0299   -0.0187    0.0142
y    -0.0861   -0.0009    0.0000   -0.0002    0.0006   -0.0358   -0.0015    0.0004   -0.0003    0.0004
y    -0.0059    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2976  192.5007 -174.8319  155.8364 -137.9189  121.8370 -107.1403   93.0382  -79.1051
z    65.5183  -52.8656   41.7695  -32.5823   25.2878  -19.5939   15.1121  -11.5110    8.5820   -6.2207
z     4.3690   -2.9652    1.9263   -1.1608    0.5909   -0.1662   -0.1393    0.3400   -0.4521    0.4984
z    -0.5043    0.4907   -0.4690    0.4414   -0.4058    0.3612   -0.3102    0.2586   -0.2119    0.1734
z    -0.1434    0.1197   -0.0999    0.0828   -0.0683    0.0566   -0.0478    0.0410   -0.0355    0.0304
z    -0.0257    0.0215   -0.0180    0.0152   -0.0128    0.0105   -0.0082    0.0062   -0.0045    0.0032
z    -0.0022    0.0014   -0.0006    0.0000    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001    0.0000    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.968   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.996   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.013   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.996   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.968   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.968   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.996   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.013   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.996   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.968   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.828   0.000  -0.002   0.000   0.013   0.180   0.000   0.001   0.000  -0.005  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.896   0.000  -0.031   0.000   0.000   0.127   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.898   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.248   0.038   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.135   0.000   0.000   0.000  -0.012   0.000   0.078   0.000
  0.013   0.000  -0.001   0.000   1.821  -0.005   0.000   0.000   0.000   0.183  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.180   0.000   0.001   0.000  -0.005   0.072   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.127   0.000   0.015   0.000   0.000   0.352   0.000  -0.007   0.000   0.000   0.000  -0.148   0.000   0.006   0.009
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.158   0.000   0.000   0.133  -0.144   0.000  -0.084   0.000   0.000
  0.000   0.015   0.000   0.135   0.000   0.000  -0.007   0.000   0.348   0.000   0.000   0.000   0.006   0.000  -0.145   0.000
 -0.005   0.000   0.000   0.000   0.183   0.002   0.000   0.000   0.000   0.070   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.248   0.000  -0.005   0.002   0.000   0.133   0.000   0.002   0.481  -0.285   0.000  -0.151   0.000   0.000
 -0.001   0.000   0.038   0.000   0.000   0.000   0.000  -0.144   0.000   0.000  -0.285   0.239   0.000   0.120   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.148   0.000   0.006   0.000   0.000   0.000   0.078   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.084   0.000   0.000  -0.151   0.120   0.000   0.065   0.000   0.000
  0.000  -0.012   0.000   0.078   0.000   0.000   0.006   0.000  -0.145   0.000   0.000   0.000  -0.004   0.000   0.075   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.246   0.156   8.250   8.652
  2        0.863   1.782   0.000   2.645
  3        0.863   1.780   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.782   0.000   2.645
  7        0.863   1.781   0.000   2.644
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.616
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.644
 12        0.863   1.780   0.000   2.643
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.620
 15        0.859   1.760   0.000   2.620
 16        0.863   1.781   0.000   2.644
 17        0.863   1.781   0.000   2.644
 18        0.863   1.782   0.000   2.644
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.651
 21        0.863   1.784   0.000   2.647
 22        0.863   1.782   0.000   2.645
 23        0.863   1.777   0.000   2.640
 24        0.863   1.782   0.000   2.645
 25        0.863   1.782   0.000   2.645
 26        0.863   1.782   0.000   2.645
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.651
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.644
 31        0.863   1.781   0.000   2.644
 32        0.863   1.781   0.000   2.644
 33        0.859   1.760   0.000   2.620
 34        0.859   1.761   0.000   2.620
 35        0.863   1.782   0.000   2.645
 36        0.863   1.780   0.000   2.643
 37        0.863   1.781   0.000   2.644
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.616
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.644
 42        0.863   1.782   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.780   0.000   2.643
 46        0.863   1.782   0.000   2.645
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.863   1.782   0.000   2.645
 50        0.863   1.777   0.000   2.640
 51        0.863   1.782   0.000   2.645
------------------------------------------------
tot       43.363  89.133   8.250 140.745
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   74.33: CPU time   19.39
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  268.92: CPU time   67.97
    STRESS:  VPU time  816.60: CPU time  210.70
    FORCOR:  VPU time    7.43: CPU time    7.43
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.14: CPU time    0.13
 d Force = 0.3070661E-05[ 0.162E-05, 0.452E-05]  d Energy =-0.1506263E-04 0.181E-04
 d Force = 0.2949997E+00[ 0.295E+00, 0.295E+00]  d Ewald  =-0.1124625E+01 0.142E+01


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458539 eV

  energy  without entropy=     -462.458539  energy(sigma->0) =     -462.458539
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40837.78  40837.78 -47680.32      0.00      0.00      0.00
  Hartree  40295.16  40295.16 -39671.37      0.00      0.00      0.00
  E(xc)     -773.46   -773.46   -801.54      0.00      0.00      0.00
  Local   -83403.92 -83403.92  84672.18      0.00      0.00      0.00
  n-local   -221.14   -220.96   -215.09     -0.13      0.00      0.00
  augment     20.46     20.46     22.30      0.00      0.00      0.00
  Kinetic   3149.74   3153.23   3580.74     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.88     -0.88     -0.43      0.00      0.00      0.00
  in kB       -0.53     -0.53     -0.26      0.00      0.00      0.00
  external pressure =       -0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.362456523  0.000001549  0.000000000     0.080890066  0.046701958  0.000000000
    -6.181233571 10.706197679  0.000000000    -0.000000012  0.093403836  0.000000000
     0.000000000  0.000000000 19.931725655     0.000000000  0.000000000  0.050171271

  length of vectors
    12.362456523 12.362455953 19.931725655     0.093403831  0.093403836  0.050171271


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.665E-06 0.370E-06 -.109E+04   0.320E-05 -.175E-04 0.109E+04   -.463E-22 0.397E-22 0.130E+00   0.158E-10 0.104E-08 0.888E-02
   0.106E+01 0.882E+01 0.119E+02   -.106E+01 -.889E+01 -.119E+02   0.416E-02 0.496E-01 -.124E-03   -.130E-02 0.429E-03 0.106E-02
   0.124E+02 0.155E+02 0.178E+02   -.125E+02 -.156E+02 -.178E+02   0.486E-01 0.144E+00 -.311E-01   -.997E-03 -.263E-02 0.196E-02
   0.196E+02 0.301E+01 0.178E+02   -.198E+02 -.297E+01 -.178E+02   0.149E+00 -.299E-01 -.311E-01   -.278E-02 0.454E-03 0.196E-02
   0.817E+01 -.350E+01 0.119E+02   -.823E+01 0.353E+01 -.119E+02   0.450E-01 -.212E-01 -.124E-03   -.280E-03 -.135E-02 0.106E-02
   -.233E-04 0.414E-04 0.956E+01   0.111E-03 -.652E-04 -.957E+01   -.217E-18 0.434E-18 0.144E-01   -.450E-08 -.503E-05 0.102E-02
   -.106E+01 0.882E+01 0.119E+02   0.106E+01 -.889E+01 -.119E+02   -.416E-02 0.496E-01 -.124E-03   0.130E-02 0.429E-03 0.106E-02
   -.442E-04 0.322E+02 0.273E+02   0.108E-03 -.329E+02 -.275E+02   -.340E-06 0.687E+00 0.197E+00   0.230E-07 -.506E-03 0.363E-02
   0.427E+02 0.246E+02 0.680E+02   -.438E+02 -.253E+02 -.699E+02   0.111E+01 0.638E+00 0.187E+01   -.305E-03 -.174E-03 0.707E-02
   0.279E+02 -.161E+02 0.273E+02   -.285E+02 0.164E+02 -.275E+02   0.595E+00 -.343E+00 0.197E+00   -.442E-03 0.249E-03 0.363E-02
   0.711E+01 -.533E+01 0.119E+02   -.717E+01 0.537E+01 -.119E+02   0.409E-01 -.284E-01 -.124E-03   0.102E-02 0.909E-03 0.106E-02
   -.734E+00 -.424E+00 0.110E+02   0.704E+00 0.407E+00 -.110E+02   0.109E-01 0.629E-02 0.677E-02   0.797E-05 0.425E-05 0.885E-03
   -.124E+02 0.155E+02 0.178E+02   0.125E+02 -.156E+02 -.178E+02   -.486E-01 0.144E+00 -.311E-01   0.997E-03 -.263E-02 0.196E-02
   -.427E+02 0.246E+02 0.680E+02   0.438E+02 -.253E+02 -.699E+02   -.111E+01 0.638E+00 0.187E+01   0.305E-03 -.174E-03 0.707E-02
   0.927E-05 -.493E+02 0.680E+02   0.614E-04 0.505E+02 -.699E+02   0.633E-06 -.128E+01 0.187E+01   0.760E-07 0.346E-03 0.707E-02
   0.720E+01 -.185E+02 0.178E+02   -.731E+01 0.186E+02 -.178E+02   0.100E+00 -.114E+00 -.311E-01   -.178E-02 0.217E-02 0.196E-02
   -.777E-04 -.542E+01 0.102E+02   0.123E-04 0.543E+01 -.102E+02   0.152E-07 -.307E-01 -.704E-02   0.686E-07 0.667E-03 0.104E-02
   -.469E+01 0.271E+01 0.102E+02   0.470E+01 -.271E+01 -.102E+02   -.266E-01 0.153E-01 -.704E-02   0.578E-03 -.330E-03 0.104E-02
   -.196E+02 0.301E+01 0.178E+02   0.198E+02 -.297E+01 -.178E+02   -.149E+00 -.299E-01 -.311E-01   0.278E-02 0.454E-03 0.196E-02
   -.279E+02 -.161E+02 0.273E+02   0.285E+02 0.164E+02 -.275E+02   -.595E+00 -.343E+00 0.197E+00   0.441E-03 0.249E-03 0.363E-02
   -.720E+01 -.185E+02 0.178E+02   0.731E+01 0.186E+02 -.178E+02   -.100E+00 -.114E+00 -.311E-01   0.178E-02 0.217E-02 0.196E-02
   0.734E+00 -.424E+00 0.110E+02   -.704E+00 0.407E+00 -.110E+02   -.109E-01 0.629E-02 0.677E-02   -.798E-05 0.423E-05 0.885E-03
   0.469E+01 0.271E+01 0.102E+02   -.470E+01 -.271E+01 -.102E+02   0.266E-01 0.153E-01 -.704E-02   -.578E-03 -.330E-03 0.104E-02
   -.495E-04 0.848E+00 0.110E+02   0.821E-04 -.813E+00 -.110E+02   0.623E-08 -.126E-01 0.677E-02   -.239E-07 -.776E-05 0.892E-03
   -.817E+01 -.350E+01 0.119E+02   0.823E+01 0.353E+01 -.119E+02   -.450E-01 -.212E-01 -.124E-03   0.280E-03 -.135E-02 0.106E-02
   -.711E+01 -.533E+01 0.119E+02   0.717E+01 0.537E+01 -.119E+02   -.409E-01 -.284E-01 -.124E-03   -.102E-02 0.909E-03 0.106E-02
   0.720E+01 0.185E+02 0.178E+02   -.731E+01 -.186E+02 -.178E+02   0.100E+00 0.114E+00 -.311E-01   -.178E-02 -.217E-02 0.196E-02
   0.279E+02 0.161E+02 0.273E+02   -.285E+02 -.164E+02 -.275E+02   0.595E+00 0.343E+00 0.197E+00   -.441E-03 -.249E-03 0.363E-02
   0.196E+02 -.301E+01 0.178E+02   -.198E+02 0.297E+01 -.178E+02   0.149E+00 0.299E-01 -.311E-01   -.278E-02 -.454E-03 0.196E-02
   0.469E+01 -.271E+01 0.102E+02   -.470E+01 0.271E+01 -.102E+02   0.266E-01 -.153E-01 -.704E-02   -.578E-03 0.330E-03 0.104E-02
   0.272E-04 0.542E+01 0.102E+02   -.530E-04 -.543E+01 -.102E+02   -.152E-07 0.307E-01 -.704E-02   -.680E-07 -.667E-03 0.104E-02
   -.720E+01 0.185E+02 0.178E+02   0.731E+01 -.186E+02 -.178E+02   -.100E+00 0.114E+00 -.311E-01   0.178E-02 -.217E-02 0.196E-02
   -.145E-04 0.493E+02 0.680E+02   -.699E-04 -.505E+02 -.699E+02   -.633E-06 0.128E+01 0.187E+01   -.751E-07 -.346E-03 0.707E-02
   0.427E+02 -.246E+02 0.680E+02   -.438E+02 0.253E+02 -.699E+02   0.111E+01 -.638E+00 0.187E+01   -.305E-03 0.174E-03 0.707E-02
   0.124E+02 -.155E+02 0.178E+02   -.125E+02 0.156E+02 -.178E+02   0.486E-01 -.144E+00 -.311E-01   -.997E-03 0.263E-02 0.196E-02
   0.734E+00 0.424E+00 0.110E+02   -.704E+00 -.406E+00 -.110E+02   -.109E-01 -.629E-02 0.677E-02   -.803E-05 -.429E-05 0.885E-03
   -.711E+01 0.533E+01 0.119E+02   0.717E+01 -.537E+01 -.119E+02   -.409E-01 0.284E-01 -.124E-03   -.102E-02 -.909E-03 0.106E-02
   -.279E+02 0.161E+02 0.273E+02   0.285E+02 -.164E+02 -.275E+02   -.595E+00 0.343E+00 0.197E+00   0.442E-03 -.249E-03 0.363E-02
   -.427E+02 -.246E+02 0.680E+02   0.438E+02 0.253E+02 -.699E+02   -.111E+01 -.638E+00 0.187E+01   0.305E-03 0.174E-03 0.707E-02
   0.739E-04 -.322E+02 0.273E+02   -.491E-04 0.329E+02 -.275E+02   0.340E-06 -.687E+00 0.197E+00   -.241E-07 0.506E-03 0.363E-02
   0.106E+01 -.882E+01 0.119E+02   -.106E+01 0.889E+01 -.119E+02   0.416E-02 -.496E-01 -.124E-03   -.130E-02 -.429E-03 0.106E-02
   0.657E-05 -.974E-05 0.956E+01   -.120E-03 0.376E-04 -.957E+01   -.217E-18 -.434E-18 0.144E-01   0.562E-08 0.503E-05 0.102E-02
   -.817E+01 0.350E+01 0.119E+02   0.823E+01 -.353E+01 -.119E+02   -.450E-01 0.212E-01 -.124E-03   0.280E-03 0.135E-02 0.106E-02
   -.196E+02 -.301E+01 0.178E+02   0.198E+02 0.297E+01 -.178E+02   -.149E+00 0.299E-01 -.311E-01   0.278E-02 -.454E-03 0.196E-02
   -.124E+02 -.155E+02 0.178E+02   0.125E+02 0.156E+02 -.178E+02   -.486E-01 -.144E+00 -.311E-01   0.997E-03 0.263E-02 0.196E-02
   -.106E+01 -.882E+01 0.119E+02   0.106E+01 0.889E+01 -.119E+02   -.416E-02 -.496E-01 -.124E-03   0.130E-02 -.429E-03 0.106E-02
   0.711E+01 0.533E+01 0.119E+02   -.717E+01 -.537E+01 -.119E+02   0.409E-01 0.284E-01 -.124E-03   0.102E-02 -.909E-03 0.106E-02
   0.817E+01 0.350E+01 0.119E+02   -.823E+01 -.353E+01 -.119E+02   0.450E-01 0.212E-01 -.124E-03   -.280E-03 0.135E-02 0.106E-02
   0.485E-04 -.848E+00 0.110E+02   -.824E-04 0.813E+00 -.110E+02   -.623E-08 0.126E-01 0.677E-02   0.250E-07 0.782E-05 0.892E-03
   -.469E+01 -.271E+01 0.102E+02   0.470E+01 0.271E+01 -.102E+02   -.266E-01 -.153E-01 -.704E-02   0.578E-03 0.330E-03 0.104E-02
   -.734E+00 0.424E+00 0.110E+02   0.704E+00 -.406E+00 -.110E+02   0.109E-01 -.629E-02 0.677E-02   0.803E-05 -.426E-05 0.885E-03
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.123E+02   0.224E-12 0.424E-13 -.302E-13   0.189E-15 0.847E-15 0.122E+02   0.167E-08 0.611E-10 0.123E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23624      4.99623     11.93542         0.000000      0.000000     -0.019276
      6.18064     10.70406      9.95561        -0.001160     -0.017768     -0.004384
     11.12300      2.13652      9.96376         0.008319     -0.004568     -0.000659
      9.88427      4.28206      9.96376         0.000203      0.009489     -0.000659
      8.65157      6.42429      9.95561        -0.015968      0.007879     -0.004384
      7.41747      8.56496      9.95323         0.000000      0.000000      0.001454
     -3.70816     10.70406      9.95561         0.001160     -0.017768     -0.004384
      1.23624      2.12761      9.97608         0.000000     -0.003038      0.005229
     -0.01435      4.27420     10.00777         0.013274      0.007664      0.007003
     -1.24806      6.43054      9.97608        -0.002631      0.001519      0.005229
     -2.47406      8.56653      9.95561        -0.014808      0.009889     -0.004384
     -1.23628     10.70618      9.95354        -0.019061     -0.011005     -0.001453
      3.71195      2.13652      9.96376        -0.008319     -0.004568     -0.000659
      2.48683      4.27420     10.00777        -0.013274      0.007664      0.007003
      1.23624      6.44028     10.00777         0.000000     -0.015328      0.007003
     -0.00248      8.57010      9.96376        -0.008116     -0.004920     -0.000659
      7.41747      0.00136      9.95460         0.000000     -0.021347      0.002036
      6.18241      2.14056      9.95460        -0.018487      0.010674      0.002036
      4.95067      4.28206      9.96376        -0.000203      0.009489     -0.000659
      3.72054      6.43054      9.97608         0.002631      0.001519      0.005229
      2.47497      8.57010      9.96376         0.008116     -0.004920     -0.000659
      3.70876     10.70618      9.95354         0.019061     -0.011005     -0.001453
      8.65254      2.14056      9.95460         0.018487      0.010674      0.002036
      7.41747      4.28252      9.95354         0.000000      0.022009     -0.001453
      6.18337      6.42429      9.95561         0.015968      0.007879     -0.004384
      4.94654      8.56653      9.95561         0.014808      0.009889     -0.004384
     -0.00248      1.42235      9.96376        -0.008116      0.004920     -0.000659
     -1.24805      3.56192      9.97608        -0.002631     -0.001519      0.005229
     -2.47819      5.71040      9.96376         0.000203     -0.009489     -0.000659
     -3.70992      7.85189      9.95460         0.018487     -0.010674      0.002036
     -4.94499      9.99109      9.95460         0.000000      0.021347      0.002036
      2.47497      1.42235      9.96376         0.008116      0.004920     -0.000659
      1.23624      3.55217     10.00777         0.000000      0.015328      0.007003
     -0.01435      5.71825     10.00777         0.013274     -0.007664      0.007003
     -1.23946      7.85593      9.96376         0.008319      0.004568     -0.000659
     -2.47247      9.99247      9.95354         0.019061      0.011005     -0.001453
      4.94655      1.42592      9.95561         0.014808     -0.009889     -0.004384
      3.72054      3.56192      9.97608         0.002631     -0.001519      0.005229
      2.48683      5.71826     10.00777        -0.013274     -0.007664      0.007003
      1.23624      7.86485      9.97608         0.000000      0.003038      0.005229
     -0.00058      9.99459      9.95561        -0.001160      0.017768     -0.004384
      7.41747      1.42749      9.95323         0.000000      0.000000      0.001454
      6.18337      3.56817      9.95561         0.015968     -0.007879     -0.004384
      4.95067      5.71040      9.96376        -0.000203     -0.009489     -0.000659
      3.71195      7.85593      9.96376        -0.008319      0.004568     -0.000659
      2.47307      9.99459      9.95561         0.001160      0.017768     -0.004384
      9.88840      1.42592      9.95561        -0.014808     -0.009889     -0.004384
      8.65158      3.56817      9.95561        -0.015968     -0.007879     -0.004384
      7.41747      5.70994      9.95354         0.000000     -0.022009     -0.001453
      6.18241      7.85190      9.95460        -0.018487     -0.010674      0.002036
      4.94495      9.99247      9.95354        -0.019061      0.011005     -0.001453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614     -0.001647


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.38: CPU time    1.38
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.66: CPU time    0.66
    ORTHCH:  VPU time  125.60: CPU time   34.52
     LOOP+:  VPU time 3532.02: CPU time  941.79


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  VPU time    7.86: CPU time    7.58
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1239.26: CPU time  323.33
 BZINTS: Fermi energy: -2.727778;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.33: CPU time   19.41
    MIXING:  VPU time    0.13: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1322.94: CPU time  350.74

 eigenvalue-minimisations  :  3283
 total energy-change (2. order) :-0.4624586E+03  (-0.3871955E-03)
 number of electron  210.0000004 magnetization    0.0000474
 augmentation part     8.1745614 magnetization    0.0000467

 Broyden mixing:
  rms(total) = 0.12407E-02    rms(broyden)= 0.12402E-02
  rms(prec ) = 0.13884E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33998.03315158
  -1/2 Hartree   DENC   =    -40922.21593881
  -V(xc)+E(xc)   XCENC  =       721.24876637
  PAW double counting   =      4055.54671727    -4091.20905894
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.05517960
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45856848 eV

  energy without entropy =     -462.45856848  energy(sigma->0) =     -462.45856848


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.58
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time  984.50: CPU time  256.76
 BZINTS: Fermi energy: -2.728229;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  992.43: CPU time  264.63

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.2317729E-04  (-0.7518342E-05)
 number of electron  210.0000004 magnetization    0.0000474
 augmentation part     8.1745614 magnetization    0.0000467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33998.03315158
  -1/2 Hartree   DENC   =    -40922.22988146
  -V(xc)+E(xc)   XCENC  =       721.25206694
  PAW double counting   =      4055.71229365    -4091.37436052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.04483550
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45859166 eV

  energy without entropy =     -462.45859166  energy(sigma->0) =     -462.45859166


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -58.0076       2 -58.0239       3 -58.0486       4 -58.0486       5 -58.0239
       6 -58.0111       7 -58.0239       8 -58.0841       9 -58.5825      10 -58.0841
      11 -58.0239      12 -58.0107      13 -58.0486      14 -58.5825      15 -58.5826
      16 -58.0486      17 -58.0214      18 -58.0214      19 -58.0486      20 -58.0841
      21 -58.0486      22 -58.0107      23 -58.0214      24 -58.0107      25 -58.0239
      26 -58.0239      27 -58.0485      28 -58.0840      29 -58.0485      30 -58.0213
      31 -58.0213      32 -58.0485      33 -58.5825      34 -58.5825      35 -58.0485
      36 -58.0106      37 -58.0238      38 -58.0840      39 -58.5825      40 -58.0840
      41 -58.0238      42 -58.0110      43 -58.0238      44 -58.0485      45 -58.0485
      46 -58.0238      47 -58.0238      48 -58.0238      49 -58.0106      50 -58.0213
      51 -58.0106
 
 
 
 E-fermi :  -2.7282     XC(G=0):  -2.2794     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1757      1.00000
      2     -21.4101      1.00000
      3     -21.2120      1.00000
      4     -21.2120      1.00000
      5     -21.1334      1.00000
      6     -21.1333      1.00000
      7     -21.1190      1.00000
      8     -19.4391      1.00000
      9     -19.4092      1.00000
     10     -19.4092      1.00000
     11     -19.3338      1.00000
     12     -19.3338      1.00000
     13     -19.3064      1.00000
     14     -18.5108      1.00000
     15     -18.5108      1.00000
     16     -18.4821      1.00000
     17     -18.4502      1.00000
     18     -18.4236      1.00000
     19     -18.4236      1.00000
     20     -16.3969      1.00000
     21     -16.3969      1.00000
     22     -16.3122      1.00000
     23     -16.3122      1.00000
     24     -16.2805      1.00000
     25     -16.2642      1.00000
     26     -15.3859      1.00000
     27     -15.3324      1.00000
     28     -15.3324      1.00000
     29     -15.2962      1.00000
     30     -15.2962      1.00000
     31     -15.2643      1.00000
     32     -13.9876      1.00000
     33     -13.9774      1.00000
     34     -13.9774      1.00000
     35     -13.9698      1.00000
     36     -13.9698      1.00000
     37     -13.9697      1.00000
     38     -11.6800      1.00000
     39     -11.6800      1.00000
     40     -11.6075      1.00000
     41     -11.6075      1.00000
     42     -11.6000      1.00000
     43     -11.5683      1.00000
     44     -11.5302      1.00000
     45     -11.5216      1.00000
     46     -11.4641      1.00000
     47     -11.4641      1.00000
     48     -11.4279      1.00000
     49     -11.4279      1.00000
     50     -10.4178      1.00000
     51     -10.1246      1.00000
     52     -10.1246      1.00000
     53     -10.1195      1.00000
     54     -10.1141      1.00000
     55     -10.1045      1.00000
     56     -10.1045      1.00000
     57      -9.5517      1.00000
     58      -9.2428      1.00000
     59      -9.2428      1.00000
     60      -9.0734      1.00000
     61      -9.0734      1.00000
     62      -9.0580      1.00000
     63      -8.9050      1.00000
     64      -8.9050      1.00000
     65      -8.8746      1.00000
     66      -8.8746      1.00000
     67      -8.8437      1.00000
     68      -8.7912      1.00000
     69      -8.7764      1.00000
     70      -8.7762      1.00000
     71      -8.7762      1.00000
     72      -8.7638      1.00000
     73      -8.7638      1.00000
     74      -8.7410      1.00000
     75      -7.4160      1.00000
     76      -7.4160      1.00000
     77      -7.2228      1.00000
     78      -7.2228      1.00000
     79      -7.2024      1.00000
     80      -7.1892      1.00000
     81      -7.1386      1.00000
     82      -7.1386      1.00000
     83      -7.1178      1.00000
     84      -7.0285      1.00000
     85      -7.0285      1.00000
     86      -6.9627      1.00000
     87      -6.3814      1.00000
     88      -6.3814      1.00000
     89      -6.1669      1.00000
     90      -6.1287      1.00000
     91      -6.1053      1.00000
     92      -6.1053      1.00000
     93      -5.7036      1.00000
     94      -5.7036      1.00000
     95      -4.7247      1.00000
     96      -4.7247      1.00000
     97      -4.6514      1.00000
     98      -4.6514      1.00000
     99      -4.4608      1.00000
    100      -4.1257      1.00000
    101      -4.1038      1.00000
    102      -3.8704      1.00000
    103      -3.8704      1.00000
    104      -3.1919      1.00000
    105      -3.1919      1.00000
    106      -2.5086      0.00000
    107      -1.3037      0.00000
    108      -1.3037      0.00000
    109      -1.2971      0.00000
    110      -1.2882      0.00000
    111      -1.2882      0.00000
    112      -1.2716      0.00000
    113       0.4580      0.00000
    114       0.4695      0.00000
    115       0.4978      0.00000
    116       0.4978      0.00000
    117       0.5427      0.00000
    118       0.5427      0.00000
    119       0.8149      0.00000
    120       1.3920      0.00000
    121       1.3921      0.00000
    122       1.4354      0.00000
    123       1.6474      0.00000
    124       1.9245      0.00000
    125       1.9246      0.00000
    126       1.9487      0.00000
    127       2.0958      0.00000
    128       2.1830      0.00000
    129       2.1830      0.00000
    130       2.2476      0.00000
    131       2.2476      0.00000
    132       2.2574      0.00000
    133       2.3033      0.00000
    134       2.5250      0.00000
    135       2.5251      0.00000
    136       2.5527      0.00000
    137       2.7260      0.00000
    138       2.7261      0.00000
    139       2.7634      0.00000
    140       2.7960      0.00000
    141       2.9290      0.00000
    142       2.9291      0.00000
    143       2.9645      0.00000
    144       2.9646      0.00000
    145       2.9672      0.00000
    146       3.0506      0.00000
    147       3.4669      0.00000
    148       3.6265      0.00000
    149       3.6265      0.00000
    150       3.9582      0.00000
    151       3.9583      0.00000
    152       3.9665      0.00000
    153       4.0156      0.00000
    154       4.0156      0.00000
    155       4.0393      0.00000
    156       4.0915      0.00000
    157       4.2822      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1421      1.00000
      2     -21.5849      1.00000
      3     -21.3571      1.00000
      4     -21.3260      1.00000
      5     -21.0188      1.00000
      6     -20.9456      1.00000
      7     -20.7640      1.00000
      8     -19.9156      1.00000
      9     -19.8464      1.00000
     10     -19.3405      1.00000
     11     -19.3344      1.00000
     12     -19.1424      1.00000
     13     -18.8316      1.00000
     14     -18.7939      1.00000
     15     -18.7814      1.00000
     16     -18.7535      1.00000
     17     -18.0864      1.00000
     18     -18.0844      1.00000
     19     -17.7480      1.00000
     20     -16.8345      1.00000
     21     -16.7739      1.00000
     22     -16.6719      1.00000
     23     -16.6561      1.00000
     24     -16.2144      1.00000
     25     -16.1966      1.00000
     26     -15.3533      1.00000
     27     -15.3384      1.00000
     28     -15.0138      1.00000
     29     -14.9686      1.00000
     30     -14.9317      1.00000
     31     -14.8241      1.00000
     32     -14.7941      1.00000
     33     -14.4345      1.00000
     34     -14.4310      1.00000
     35     -13.4669      1.00000
     36     -13.4615      1.00000
     37     -12.9764      1.00000
     38     -12.3684      1.00000
     39     -12.3382      1.00000
     40     -12.2031      1.00000
     41     -12.1722      1.00000
     42     -11.8526      1.00000
     43     -11.8370      1.00000
     44     -11.4759      1.00000
     45     -11.4191      1.00000
     46     -10.9845      1.00000
     47     -10.9668      1.00000
     48     -10.7739      1.00000
     49     -10.7389      1.00000
     50     -10.6625      1.00000
     51     -10.6485      1.00000
     52     -10.3750      1.00000
     53      -9.9037      1.00000
     54      -9.9031      1.00000
     55      -9.8293      1.00000
     56      -9.6963      1.00000
     57      -9.4710      1.00000
     58      -9.4306      1.00000
     59      -9.3793      1.00000
     60      -9.3634      1.00000
     61      -9.3114      1.00000
     62      -9.3000      1.00000
     63      -9.0677      1.00000
     64      -9.0347      1.00000
     65      -9.0023      1.00000
     66      -8.9779      1.00000
     67      -8.8795      1.00000
     68      -8.8444      1.00000
     69      -8.8333      1.00000
     70      -8.6584      1.00000
     71      -8.6081      1.00000
     72      -8.3609      1.00000
     73      -8.3251      1.00000
     74      -7.8604      1.00000
     75      -7.8103      1.00000
     76      -7.6832      1.00000
     77      -7.5940      1.00000
     78      -7.5177      1.00000
     79      -7.4823      1.00000
     80      -7.2217      1.00000
     81      -7.0881      1.00000
     82      -7.0601      1.00000
     83      -7.0491      1.00000
     84      -6.9350      1.00000
     85      -6.7558      1.00000
     86      -6.6286      1.00000
     87      -6.5675      1.00000
     88      -6.4627      1.00000
     89      -6.3978      1.00000
     90      -5.8844      1.00000
     91      -5.8658      1.00000
     92      -5.8426      1.00000
     93      -5.7851      1.00000
     94      -5.5826      1.00000
     95      -4.9429      1.00000
     96      -4.9418      1.00000
     97      -4.5870      1.00000
     98      -4.5561      1.00000
     99      -4.4445      1.00000
    100      -4.4095      1.00000
    101      -4.2316      1.00000
    102      -3.9567      1.00000
    103      -3.6998      1.00000
    104      -3.2854      1.00000
    105      -3.1399      1.00000
    106      -2.4891      0.00000
    107      -1.4802      0.00000
    108      -1.4494      0.00000
    109      -1.0536      0.00000
    110      -1.0469      0.00000
    111      -1.0095      0.00000
    112      -1.0037      0.00000
    113      -0.3340      0.00000
    114       0.0292      0.00000
    115       0.0635      0.00000
    116       0.8247      0.00000
    117       0.9467      0.00000
    118       0.9885      0.00000
    119       1.2563      0.00000
    120       1.2643      0.00000
    121       1.3434      0.00000
    122       1.4560      0.00000
    123       1.4674      0.00000
    124       1.5594      0.00000
    125       1.6895      0.00000
    126       1.7617      0.00000
    127       2.0305      0.00000
    128       2.0478      0.00000
    129       2.1141      0.00000
    130       2.1251      0.00000
    131       2.3762      0.00000
    132       2.4174      0.00000
    133       2.4204      0.00000
    134       2.4414      0.00000
    135       2.6010      0.00000
    136       2.7262      0.00000
    137       2.7373      0.00000
    138       2.8378      0.00000
    139       2.9256      0.00000
    140       2.9324      0.00000
    141       3.0051      0.00000
    142       3.0876      0.00000
    143       3.1648      0.00000
    144       3.2195      0.00000
    145       3.2543      0.00000
    146       3.2643      0.00000
    147       3.4838      0.00000
    148       3.4908      0.00000
    149       3.5146      0.00000
    150       3.6673      0.00000
    151       3.7250      0.00000
    152       3.8065      0.00000
    153       3.9884      0.00000
    154       4.0217      0.00000
    155       4.1346      0.00000
    156       4.1438      0.00000
    157       4.2375      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0538      1.00000
      2     -21.7985      1.00000
      3     -21.4441      1.00000
      4     -21.3989      1.00000
      5     -20.7257      1.00000
      6     -20.6518      1.00000
      7     -20.3527      1.00000
      8     -20.2963      1.00000
      9     -20.2834      1.00000
     10     -19.7540      1.00000
     11     -19.2463      1.00000
     12     -19.2321      1.00000
     13     -19.0248      1.00000
     14     -19.0196      1.00000
     15     -18.2034      1.00000
     16     -18.1314      1.00000
     17     -17.6493      1.00000
     18     -17.6460      1.00000
     19     -17.5210      1.00000
     20     -17.4512      1.00000
     21     -17.1650      1.00000
     22     -17.1561      1.00000
     23     -17.0708      1.00000
     24     -16.2112      1.00000
     25     -16.1932      1.00000
     26     -15.7009      1.00000
     27     -15.1544      1.00000
     28     -15.1427      1.00000
     29     -14.8328      1.00000
     30     -14.8254      1.00000
     31     -14.6114      1.00000
     32     -14.5724      1.00000
     33     -14.0384      1.00000
     34     -13.9870      1.00000
     35     -13.1892      1.00000
     36     -13.1434      1.00000
     37     -12.9246      1.00000
     38     -12.9117      1.00000
     39     -12.7277      1.00000
     40     -12.6993      1.00000
     41     -12.3530      1.00000
     42     -12.3448      1.00000
     43     -11.9407      1.00000
     44     -11.3403      1.00000
     45     -11.2798      1.00000
     46     -11.0449      1.00000
     47     -11.0242      1.00000
     48     -10.8819      1.00000
     49     -10.4270      1.00000
     50     -10.3927      1.00000
     51     -10.3089      1.00000
     52     -10.0907      1.00000
     53     -10.0602      1.00000
     54      -9.8924      1.00000
     55      -9.8851      1.00000
     56      -9.8421      1.00000
     57      -9.5339      1.00000
     58      -9.5309      1.00000
     59      -9.4839      1.00000
     60      -9.4178      1.00000
     61      -9.4154      1.00000
     62      -9.3974      1.00000
     63      -9.1009      1.00000
     64      -9.0849      1.00000
     65      -9.0488      1.00000
     66      -8.7599      1.00000
     67      -8.6912      1.00000
     68      -8.6524      1.00000
     69      -8.5538      1.00000
     70      -8.3253      1.00000
     71      -8.3046      1.00000
     72      -8.1358      1.00000
     73      -8.1329      1.00000
     74      -8.0918      1.00000
     75      -8.0683      1.00000
     76      -7.9868      1.00000
     77      -7.9683      1.00000
     78      -7.9616      1.00000
     79      -7.5440      1.00000
     80      -7.2278      1.00000
     81      -7.1660      1.00000
     82      -7.0506      1.00000
     83      -6.9581      1.00000
     84      -6.9541      1.00000
     85      -6.7324      1.00000
     86      -6.7103      1.00000
     87      -6.3606      1.00000
     88      -6.3041      1.00000
     89      -6.1379      1.00000
     90      -6.0109      1.00000
     91      -5.8231      1.00000
     92      -5.5415      1.00000
     93      -5.4888      1.00000
     94      -5.3173      1.00000
     95      -5.2506      1.00000
     96      -5.0585      1.00000
     97      -4.9525      1.00000
     98      -4.9215      1.00000
     99      -4.5130      1.00000
    100      -4.4136      1.00000
    101      -4.2471      1.00000
    102      -4.0571      1.00000
    103      -3.5409      1.00000
    104      -3.4037      1.00000
    105      -3.0716      1.00000
    106      -2.4733      0.00000
    107      -1.5781      0.00000
    108      -1.5346      0.00000
    109      -0.8525      0.00000
    110      -0.7507      0.00000
    111      -0.7318      0.00000
    112      -0.3924      0.00000
    113      -0.3594      0.00000
    114      -0.3511      0.00000
    115      -0.3332      0.00000
    116       0.4446      0.00000
    117       0.4818      0.00000
    118       0.8573      0.00000
    119       1.1914      0.00000
    120       1.2994      0.00000
    121       1.4001      0.00000
    122       1.4482      0.00000
    123       1.5590      0.00000
    124       1.7534      0.00000
    125       1.8150      0.00000
    126       1.8369      0.00000
    127       1.8441      0.00000
    128       1.9873      0.00000
    129       2.1057      0.00000
    130       2.1850      0.00000
    131       2.2950      0.00000
    132       2.4733      0.00000
    133       2.5196      0.00000
    134       2.5819      0.00000
    135       2.6397      0.00000
    136       2.6707      0.00000
    137       2.8121      0.00000
    138       2.9624      0.00000
    139       2.9796      0.00000
    140       3.0896      0.00000
    141       3.1523      0.00000
    142       3.3098      0.00000
    143       3.3314      0.00000
    144       3.4775      0.00000
    145       3.5272      0.00000
    146       3.5664      0.00000
    147       3.6072      0.00000
    148       3.6306      0.00000
    149       3.6789      0.00000
    150       3.6884      0.00000
    151       3.7979      0.00000
    152       3.8130      0.00000
    153       3.8842      0.00000
    154       3.8954      0.00000
    155       3.9358      0.00000
    156       3.9934      0.00000
    157       4.0084      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0793      1.00000
      2     -21.7119      1.00000
      3     -21.5919      1.00000
      4     -21.1164      1.00000
      5     -21.0696      1.00000
      6     -20.5836      1.00000
      7     -20.4728      1.00000
      8     -20.3568      1.00000
      9     -19.8085      1.00000
     10     -19.8081      1.00000
     11     -19.4435      1.00000
     12     -19.4080      1.00000
     13     -18.7351      1.00000
     14     -18.7321      1.00000
     15     -18.3801      1.00000
     16     -18.3362      1.00000
     17     -18.1958      1.00000
     18     -17.4358      1.00000
     19     -17.3605      1.00000
     20     -17.3542      1.00000
     21     -17.2844      1.00000
     22     -16.8910      1.00000
     23     -16.8272      1.00000
     24     -16.6891      1.00000
     25     -15.7476      1.00000
     26     -15.6588      1.00000
     27     -15.3259      1.00000
     28     -15.3161      1.00000
     29     -15.0243      1.00000
     30     -14.6163      1.00000
     31     -14.5646      1.00000
     32     -14.3301      1.00000
     33     -14.2585      1.00000
     34     -13.9014      1.00000
     35     -13.8982      1.00000
     36     -12.8984      1.00000
     37     -12.8730      1.00000
     38     -12.7463      1.00000
     39     -12.7460      1.00000
     40     -12.4555      1.00000
     41     -12.4420      1.00000
     42     -12.0907      1.00000
     43     -12.0431      1.00000
     44     -11.3732      1.00000
     45     -11.3698      1.00000
     46     -11.3058      1.00000
     47     -10.6998      1.00000
     48     -10.6667      1.00000
     49     -10.3923      1.00000
     50     -10.3425      1.00000
     51     -10.3229      1.00000
     52     -10.2471      1.00000
     53     -10.2276      1.00000
     54     -10.1818      1.00000
     55     -10.1092      1.00000
     56      -9.8193      1.00000
     57      -9.6275      1.00000
     58      -9.3865      1.00000
     59      -9.2759      1.00000
     60      -9.1815      1.00000
     61      -9.1564      1.00000
     62      -9.1391      1.00000
     63      -9.1066      1.00000
     64      -9.0915      1.00000
     65      -9.0356      1.00000
     66      -8.9245      1.00000
     67      -8.8760      1.00000
     68      -8.8667      1.00000
     69      -8.5980      1.00000
     70      -8.5834      1.00000
     71      -8.5127      1.00000
     72      -8.3177      1.00000
     73      -8.2586      1.00000
     74      -7.9365      1.00000
     75      -7.9158      1.00000
     76      -7.6961      1.00000
     77      -7.6331      1.00000
     78      -7.6031      1.00000
     79      -7.5583      1.00000
     80      -7.4404      1.00000
     81      -7.4267      1.00000
     82      -7.2280      1.00000
     83      -7.1421      1.00000
     84      -6.6768      1.00000
     85      -6.6490      1.00000
     86      -6.5417      1.00000
     87      -6.5171      1.00000
     88      -6.1521      1.00000
     89      -6.1151      1.00000
     90      -5.9952      1.00000
     91      -5.9501      1.00000
     92      -5.9378      1.00000
     93      -5.4843      1.00000
     94      -5.3027      1.00000
     95      -5.1792      1.00000
     96      -5.0454      1.00000
     97      -4.9031      1.00000
     98      -4.5925      1.00000
     99      -4.5712      1.00000
    100      -4.4216      1.00000
    101      -4.2642      1.00000
    102      -4.1392      1.00000
    103      -3.5615      1.00000
    104      -3.3914      1.00000
    105      -2.9746      1.00000
    106      -2.4802      0.00000
    107      -1.8932      0.00000
    108      -1.0197      0.00000
    109      -0.9596      0.00000
    110      -0.9371      0.00000
    111      -0.6576      0.00000
    112      -0.6529      0.00000
    113      -0.5551      0.00000
    114      -0.5188      0.00000
    115       0.4386      0.00000
    116       0.4564      0.00000
    117       0.5464      0.00000
    118       0.8485      0.00000
    119       1.1275      0.00000
    120       1.1531      0.00000
    121       1.2014      0.00000
    122       1.3404      0.00000
    123       1.6519      0.00000
    124       1.7302      0.00000
    125       1.8043      0.00000
    126       1.8653      0.00000
    127       1.9836      0.00000
    128       2.0662      0.00000
    129       2.1123      0.00000
    130       2.2593      0.00000
    131       2.3269      0.00000
    132       2.3320      0.00000
    133       2.5410      0.00000
    134       2.6558      0.00000
    135       2.7687      0.00000
    136       2.8002      0.00000
    137       2.8336      0.00000
    138       2.8568      0.00000
    139       2.8899      0.00000
    140       3.0534      0.00000
    141       3.0922      0.00000
    142       3.1631      0.00000
    143       3.2486      0.00000
    144       3.2921      0.00000
    145       3.4168      0.00000
    146       3.4403      0.00000
    147       3.5241      0.00000
    148       3.6006      0.00000
    149       3.6236      0.00000
    150       3.7801      0.00000
    151       3.8185      0.00000
    152       3.8528      0.00000
    153       3.9042      0.00000
    154       3.9542      0.00000
    155       4.0314      0.00000
    156       4.0588      0.00000
    157       4.1261      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0085      1.00000
      2     -21.8160      1.00000
      3     -21.6668      1.00000
      4     -21.1313      1.00000
      5     -20.7828      1.00000
      6     -20.7382      1.00000
      7     -20.2387      1.00000
      8     -20.1937      1.00000
      9     -20.0039      1.00000
     10     -19.9972      1.00000
     11     -19.7102      1.00000
     12     -19.5938      1.00000
     13     -18.6414      1.00000
     14     -18.5199      1.00000
     15     -18.1047      1.00000
     16     -18.0492      1.00000
     17     -17.8697      1.00000
     18     -17.8621      1.00000
     19     -17.5700      1.00000
     20     -17.5213      1.00000
     21     -16.9976      1.00000
     22     -16.9728      1.00000
     23     -16.8936      1.00000
     24     -16.8616      1.00000
     25     -15.8435      1.00000
     26     -15.6271      1.00000
     27     -15.5909      1.00000
     28     -15.5795      1.00000
     29     -14.9779      1.00000
     30     -14.3011      1.00000
     31     -14.2586      1.00000
     32     -14.0237      1.00000
     33     -13.7092      1.00000
     34     -13.6968      1.00000
     35     -13.5719      1.00000
     36     -13.5359      1.00000
     37     -13.3601      1.00000
     38     -13.3095      1.00000
     39     -13.0916      1.00000
     40     -12.3767      1.00000
     41     -11.9289      1.00000
     42     -11.8672      1.00000
     43     -11.8331      1.00000
     44     -11.7367      1.00000
     45     -11.4125      1.00000
     46     -11.4005      1.00000
     47     -10.8841      1.00000
     48     -10.8629      1.00000
     49     -10.5647      1.00000
     50     -10.4477      1.00000
     51     -10.2770      1.00000
     52      -9.9949      1.00000
     53      -9.9616      1.00000
     54      -9.8853      1.00000
     55      -9.7688      1.00000
     56      -9.7289      1.00000
     57      -9.7160      1.00000
     58      -9.5426      1.00000
     59      -9.5247      1.00000
     60      -9.5067      1.00000
     61      -9.4904      1.00000
     62      -9.1894      1.00000
     63      -9.1229      1.00000
     64      -8.8170      1.00000
     65      -8.7959      1.00000
     66      -8.7357      1.00000
     67      -8.7340      1.00000
     68      -8.6601      1.00000
     69      -8.4471      1.00000
     70      -8.4363      1.00000
     71      -8.3193      1.00000
     72      -8.2938      1.00000
     73      -8.2049      1.00000
     74      -8.1942      1.00000
     75      -8.1184      1.00000
     76      -8.0637      1.00000
     77      -7.8112      1.00000
     78      -7.7851      1.00000
     79      -7.6795      1.00000
     80      -7.5557      1.00000
     81      -7.3201      1.00000
     82      -7.2794      1.00000
     83      -6.7858      1.00000
     84      -6.6497      1.00000
     85      -6.6328      1.00000
     86      -6.5030      1.00000
     87      -6.3158      1.00000
     88      -6.2269      1.00000
     89      -6.2069      1.00000
     90      -6.0529      1.00000
     91      -5.7644      1.00000
     92      -5.5825      1.00000
     93      -5.5118      1.00000
     94      -5.4391      1.00000
     95      -5.2708      1.00000
     96      -4.9653      1.00000
     97      -4.9651      1.00000
     98      -4.9239      1.00000
     99      -4.6107      1.00000
    100      -4.4248      1.00000
    101      -4.2505      1.00000
    102      -4.2241      1.00000
    103      -3.4930      1.00000
    104      -3.4485      1.00000
    105      -2.7852      1.00000
    106      -2.4772      0.00000
    107      -2.1440      0.00000
    108      -0.9334      0.00000
    109      -0.9232      0.00000
    110      -0.8888      0.00000
    111      -0.8852      0.00000
    112      -0.2314      0.00000
    113      -0.2305      0.00000
    114      -0.0610      0.00000
    115      -0.0477      0.00000
    116       0.2395      0.00000
    117       0.2622      0.00000
    118       0.7724      0.00000
    119       0.8825      0.00000
    120       0.9302      0.00000
    121       1.0633      0.00000
    122       1.3547      0.00000
    123       1.7030      0.00000
    124       1.7368      0.00000
    125       1.8418      0.00000
    126       1.9939      0.00000
    127       2.0125      0.00000
    128       2.1520      0.00000
    129       2.1570      0.00000
    130       2.2936      0.00000
    131       2.4256      0.00000
    132       2.4998      0.00000
    133       2.5525      0.00000
    134       2.7899      0.00000
    135       2.8699      0.00000
    136       2.9984      0.00000
    137       3.0387      0.00000
    138       3.0629      0.00000
    139       3.0709      0.00000
    140       3.0826      0.00000
    141       3.0979      0.00000
    142       3.1860      0.00000
    143       3.2590      0.00000
    144       3.3113      0.00000
    145       3.4231      0.00000
    146       3.4711      0.00000
    147       3.4781      0.00000
    148       3.5056      0.00000
    149       3.5538      0.00000
    150       3.5715      0.00000
    151       3.5857      0.00000
    152       3.6460      0.00000
    153       3.7025      0.00000
    154       3.8996      0.00000
    155       3.9978      0.00000
    156       4.0273      0.00000
    157       4.0415      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1757      1.00000
      2     -21.4101      1.00000
      3     -21.2120      1.00000
      4     -21.2120      1.00000
      5     -21.1334      1.00000
      6     -21.1333      1.00000
      7     -21.1190      1.00000
      8     -19.4391      1.00000
      9     -19.4092      1.00000
     10     -19.4092      1.00000
     11     -19.3338      1.00000
     12     -19.3338      1.00000
     13     -19.3064      1.00000
     14     -18.5108      1.00000
     15     -18.5108      1.00000
     16     -18.4821      1.00000
     17     -18.4502      1.00000
     18     -18.4236      1.00000
     19     -18.4236      1.00000
     20     -16.3969      1.00000
     21     -16.3969      1.00000
     22     -16.3122      1.00000
     23     -16.3122      1.00000
     24     -16.2805      1.00000
     25     -16.2642      1.00000
     26     -15.3859      1.00000
     27     -15.3324      1.00000
     28     -15.3324      1.00000
     29     -15.2962      1.00000
     30     -15.2962      1.00000
     31     -15.2643      1.00000
     32     -13.9876      1.00000
     33     -13.9774      1.00000
     34     -13.9774      1.00000
     35     -13.9698      1.00000
     36     -13.9698      1.00000
     37     -13.9697      1.00000
     38     -11.6800      1.00000
     39     -11.6800      1.00000
     40     -11.6075      1.00000
     41     -11.6075      1.00000
     42     -11.6000      1.00000
     43     -11.5683      1.00000
     44     -11.5302      1.00000
     45     -11.5216      1.00000
     46     -11.4641      1.00000
     47     -11.4641      1.00000
     48     -11.4279      1.00000
     49     -11.4279      1.00000
     50     -10.4178      1.00000
     51     -10.1246      1.00000
     52     -10.1246      1.00000
     53     -10.1195      1.00000
     54     -10.1141      1.00000
     55     -10.1045      1.00000
     56     -10.1045      1.00000
     57      -9.5517      1.00000
     58      -9.2428      1.00000
     59      -9.2428      1.00000
     60      -9.0734      1.00000
     61      -9.0734      1.00000
     62      -9.0580      1.00000
     63      -8.9050      1.00000
     64      -8.9050      1.00000
     65      -8.8746      1.00000
     66      -8.8746      1.00000
     67      -8.8437      1.00000
     68      -8.7912      1.00000
     69      -8.7764      1.00000
     70      -8.7762      1.00000
     71      -8.7762      1.00000
     72      -8.7638      1.00000
     73      -8.7638      1.00000
     74      -8.7410      1.00000
     75      -7.4160      1.00000
     76      -7.4160      1.00000
     77      -7.2228      1.00000
     78      -7.2228      1.00000
     79      -7.2024      1.00000
     80      -7.1892      1.00000
     81      -7.1386      1.00000
     82      -7.1386      1.00000
     83      -7.1178      1.00000
     84      -7.0285      1.00000
     85      -7.0285      1.00000
     86      -6.9627      1.00000
     87      -6.3814      1.00000
     88      -6.3814      1.00000
     89      -6.1669      1.00000
     90      -6.1287      1.00000
     91      -6.1053      1.00000
     92      -6.1053      1.00000
     93      -5.7036      1.00000
     94      -5.7036      1.00000
     95      -4.7247      1.00000
     96      -4.7247      1.00000
     97      -4.6514      1.00000
     98      -4.6514      1.00000
     99      -4.4608      1.00000
    100      -4.1257      1.00000
    101      -4.1038      1.00000
    102      -3.8704      1.00000
    103      -3.8704      1.00000
    104      -3.1919      1.00000
    105      -3.1919      1.00000
    106      -2.5085      0.00000
    107      -1.3037      0.00000
    108      -1.3037      0.00000
    109      -1.2971      0.00000
    110      -1.2882      0.00000
    111      -1.2882      0.00000
    112      -1.2716      0.00000
    113       0.4580      0.00000
    114       0.4695      0.00000
    115       0.4978      0.00000
    116       0.4978      0.00000
    117       0.5427      0.00000
    118       0.5427      0.00000
    119       0.8151      0.00000
    120       1.3923      0.00000
    121       1.3923      0.00000
    122       1.4361      0.00000
    123       1.6457      0.00000
    124       1.9249      0.00000
    125       1.9249      0.00000
    126       1.9490      0.00000
    127       2.0958      0.00000
    128       2.1830      0.00000
    129       2.1830      0.00000
    130       2.2476      0.00000
    131       2.2476      0.00000
    132       2.2574      0.00000
    133       2.3034      0.00000
    134       2.5253      0.00000
    135       2.5253      0.00000
    136       2.5525      0.00000
    137       2.7266      0.00000
    138       2.7266      0.00000
    139       2.7640      0.00000
    140       2.7952      0.00000
    141       2.9275      0.00000
    142       2.9277      0.00000
    143       2.9627      0.00000
    144       2.9629      0.00000
    145       2.9655      0.00000
    146       3.0495      0.00000
    147       3.4663      0.00000
    148       3.6263      0.00000
    149       3.6263      0.00000
    150       3.9573      0.00000
    151       3.9573      0.00000
    152       3.9656      0.00000
    153       4.0152      0.00000
    154       4.0152      0.00000
    155       4.0389      0.00000
    156       4.0915      0.00000
    157       4.2822      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1421      1.00000
      2     -21.5849      1.00000
      3     -21.3571      1.00000
      4     -21.3260      1.00000
      5     -21.0188      1.00000
      6     -20.9456      1.00000
      7     -20.7640      1.00000
      8     -19.9156      1.00000
      9     -19.8464      1.00000
     10     -19.3405      1.00000
     11     -19.3344      1.00000
     12     -19.1424      1.00000
     13     -18.8316      1.00000
     14     -18.7939      1.00000
     15     -18.7814      1.00000
     16     -18.7535      1.00000
     17     -18.0864      1.00000
     18     -18.0844      1.00000
     19     -17.7480      1.00000
     20     -16.8345      1.00000
     21     -16.7739      1.00000
     22     -16.6719      1.00000
     23     -16.6561      1.00000
     24     -16.2144      1.00000
     25     -16.1966      1.00000
     26     -15.3533      1.00000
     27     -15.3384      1.00000
     28     -15.0138      1.00000
     29     -14.9686      1.00000
     30     -14.9317      1.00000
     31     -14.8241      1.00000
     32     -14.7941      1.00000
     33     -14.4345      1.00000
     34     -14.4310      1.00000
     35     -13.4669      1.00000
     36     -13.4615      1.00000
     37     -12.9764      1.00000
     38     -12.3684      1.00000
     39     -12.3382      1.00000
     40     -12.2031      1.00000
     41     -12.1722      1.00000
     42     -11.8526      1.00000
     43     -11.8370      1.00000
     44     -11.4759      1.00000
     45     -11.4191      1.00000
     46     -10.9845      1.00000
     47     -10.9668      1.00000
     48     -10.7739      1.00000
     49     -10.7389      1.00000
     50     -10.6625      1.00000
     51     -10.6485      1.00000
     52     -10.3750      1.00000
     53      -9.9037      1.00000
     54      -9.9031      1.00000
     55      -9.8293      1.00000
     56      -9.6963      1.00000
     57      -9.4710      1.00000
     58      -9.4306      1.00000
     59      -9.3793      1.00000
     60      -9.3634      1.00000
     61      -9.3114      1.00000
     62      -9.3000      1.00000
     63      -9.0677      1.00000
     64      -9.0347      1.00000
     65      -9.0023      1.00000
     66      -8.9779      1.00000
     67      -8.8795      1.00000
     68      -8.8444      1.00000
     69      -8.8333      1.00000
     70      -8.6584      1.00000
     71      -8.6081      1.00000
     72      -8.3609      1.00000
     73      -8.3251      1.00000
     74      -7.8604      1.00000
     75      -7.8103      1.00000
     76      -7.6832      1.00000
     77      -7.5940      1.00000
     78      -7.5177      1.00000
     79      -7.4823      1.00000
     80      -7.2217      1.00000
     81      -7.0881      1.00000
     82      -7.0601      1.00000
     83      -7.0491      1.00000
     84      -6.9350      1.00000
     85      -6.7558      1.00000
     86      -6.6286      1.00000
     87      -6.5675      1.00000
     88      -6.4627      1.00000
     89      -6.3978      1.00000
     90      -5.8844      1.00000
     91      -5.8658      1.00000
     92      -5.8426      1.00000
     93      -5.7851      1.00000
     94      -5.5826      1.00000
     95      -4.9429      1.00000
     96      -4.9418      1.00000
     97      -4.5870      1.00000
     98      -4.5561      1.00000
     99      -4.4445      1.00000
    100      -4.4095      1.00000
    101      -4.2316      1.00000
    102      -3.9567      1.00000
    103      -3.6998      1.00000
    104      -3.2854      1.00000
    105      -3.1399      1.00000
    106      -2.4891      0.00000
    107      -1.4802      0.00000
    108      -1.4494      0.00000
    109      -1.0536      0.00000
    110      -1.0469      0.00000
    111      -1.0095      0.00000
    112      -1.0037      0.00000
    113      -0.3340      0.00000
    114       0.0292      0.00000
    115       0.0635      0.00000
    116       0.8250      0.00000
    117       0.9467      0.00000
    118       0.9885      0.00000
    119       1.2564      0.00000
    120       1.2644      0.00000
    121       1.3435      0.00000
    122       1.4561      0.00000
    123       1.4677      0.00000
    124       1.5598      0.00000
    125       1.6883      0.00000
    126       1.7616      0.00000
    127       2.0307      0.00000
    128       2.0480      0.00000
    129       2.1141      0.00000
    130       2.1252      0.00000
    131       2.3765      0.00000
    132       2.4177      0.00000
    133       2.4208      0.00000
    134       2.4405      0.00000
    135       2.6002      0.00000
    136       2.7248      0.00000
    137       2.7358      0.00000
    138       2.8380      0.00000
    139       2.9260      0.00000
    140       2.9317      0.00000
    141       3.0050      0.00000
    142       3.0877      0.00000
    143       3.1648      0.00000
    144       3.2200      0.00000
    145       3.2529      0.00000
    146       3.2629      0.00000
    147       3.4837      0.00000
    148       3.4902      0.00000
    149       3.5132      0.00000
    150       3.6665      0.00000
    151       3.7244      0.00000
    152       3.8062      0.00000
    153       3.9880      0.00000
    154       4.0216      0.00000
    155       4.1346      0.00000
    156       4.1438      0.00000
    157       4.2675      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0538      1.00000
      2     -21.7985      1.00000
      3     -21.4441      1.00000
      4     -21.3989      1.00000
      5     -20.7257      1.00000
      6     -20.6518      1.00000
      7     -20.3527      1.00000
      8     -20.2963      1.00000
      9     -20.2834      1.00000
     10     -19.7540      1.00000
     11     -19.2463      1.00000
     12     -19.2321      1.00000
     13     -19.0248      1.00000
     14     -19.0196      1.00000
     15     -18.2034      1.00000
     16     -18.1314      1.00000
     17     -17.6493      1.00000
     18     -17.6460      1.00000
     19     -17.5210      1.00000
     20     -17.4512      1.00000
     21     -17.1650      1.00000
     22     -17.1561      1.00000
     23     -17.0708      1.00000
     24     -16.2112      1.00000
     25     -16.1932      1.00000
     26     -15.7009      1.00000
     27     -15.1544      1.00000
     28     -15.1427      1.00000
     29     -14.8328      1.00000
     30     -14.8254      1.00000
     31     -14.6114      1.00000
     32     -14.5724      1.00000
     33     -14.0384      1.00000
     34     -13.9870      1.00000
     35     -13.1892      1.00000
     36     -13.1434      1.00000
     37     -12.9246      1.00000
     38     -12.9117      1.00000
     39     -12.7277      1.00000
     40     -12.6993      1.00000
     41     -12.3530      1.00000
     42     -12.3448      1.00000
     43     -11.9407      1.00000
     44     -11.3403      1.00000
     45     -11.2798      1.00000
     46     -11.0449      1.00000
     47     -11.0242      1.00000
     48     -10.8819      1.00000
     49     -10.4270      1.00000
     50     -10.3927      1.00000
     51     -10.3089      1.00000
     52     -10.0907      1.00000
     53     -10.0602      1.00000
     54      -9.8924      1.00000
     55      -9.8851      1.00000
     56      -9.8421      1.00000
     57      -9.5339      1.00000
     58      -9.5309      1.00000
     59      -9.4839      1.00000
     60      -9.4178      1.00000
     61      -9.4154      1.00000
     62      -9.3974      1.00000
     63      -9.1009      1.00000
     64      -9.0849      1.00000
     65      -9.0488      1.00000
     66      -8.7599      1.00000
     67      -8.6912      1.00000
     68      -8.6524      1.00000
     69      -8.5538      1.00000
     70      -8.3253      1.00000
     71      -8.3046      1.00000
     72      -8.1358      1.00000
     73      -8.1329      1.00000
     74      -8.0918      1.00000
     75      -8.0683      1.00000
     76      -7.9868      1.00000
     77      -7.9683      1.00000
     78      -7.9616      1.00000
     79      -7.5440      1.00000
     80      -7.2278      1.00000
     81      -7.1660      1.00000
     82      -7.0506      1.00000
     83      -6.9581      1.00000
     84      -6.9541      1.00000
     85      -6.7324      1.00000
     86      -6.7103      1.00000
     87      -6.3606      1.00000
     88      -6.3041      1.00000
     89      -6.1379      1.00000
     90      -6.0109      1.00000
     91      -5.8231      1.00000
     92      -5.5415      1.00000
     93      -5.4888      1.00000
     94      -5.3173      1.00000
     95      -5.2506      1.00000
     96      -5.0585      1.00000
     97      -4.9525      1.00000
     98      -4.9215      1.00000
     99      -4.5130      1.00000
    100      -4.4136      1.00000
    101      -4.2471      1.00000
    102      -4.0571      1.00000
    103      -3.5409      1.00000
    104      -3.4037      1.00000
    105      -3.0716      1.00000
    106      -2.4733      0.00000
    107      -1.5781      0.00000
    108      -1.5346      0.00000
    109      -0.8525      0.00000
    110      -0.7507      0.00000
    111      -0.7318      0.00000
    112      -0.3924      0.00000
    113      -0.3594      0.00000
    114      -0.3511      0.00000
    115      -0.3332      0.00000
    116       0.4446      0.00000
    117       0.4818      0.00000
    118       0.8576      0.00000
    119       1.1916      0.00000
    120       1.2996      0.00000
    121       1.4001      0.00000
    122       1.4482      0.00000
    123       1.5595      0.00000
    124       1.7537      0.00000
    125       1.8143      0.00000
    126       1.8367      0.00000
    127       1.8441      0.00000
    128       1.9870      0.00000
    129       2.1043      0.00000
    130       2.1852      0.00000
    131       2.2953      0.00000
    132       2.4734      0.00000
    133       2.5201      0.00000
    134       2.5819      0.00000
    135       2.6381      0.00000
    136       2.6692      0.00000
    137       2.8116      0.00000
    138       2.9624      0.00000
    139       2.9798      0.00000
    140       3.0891      0.00000
    141       3.1521      0.00000
    142       3.3100      0.00000
    143       3.3318      0.00000
    144       3.4774      0.00000
    145       3.5272      0.00000
    146       3.5658      0.00000
    147       3.6073      0.00000
    148       3.6302      0.00000
    149       3.6774      0.00000
    150       3.6868      0.00000
    151       3.7980      0.00000
    152       3.8133      0.00000
    153       3.8842      0.00000
    154       3.8958      0.00000
    155       3.9360      0.00000
    156       3.9933      0.00000
    157       4.0084      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0793      1.00000
      2     -21.7119      1.00000
      3     -21.5919      1.00000
      4     -21.1164      1.00000
      5     -21.0695      1.00000
      6     -20.5836      1.00000
      7     -20.4728      1.00000
      8     -20.3568      1.00000
      9     -19.8085      1.00000
     10     -19.8081      1.00000
     11     -19.4435      1.00000
     12     -19.4080      1.00000
     13     -18.7351      1.00000
     14     -18.7321      1.00000
     15     -18.3801      1.00000
     16     -18.3362      1.00000
     17     -18.1958      1.00000
     18     -17.4358      1.00000
     19     -17.3605      1.00000
     20     -17.3542      1.00000
     21     -17.2844      1.00000
     22     -16.8910      1.00000
     23     -16.8272      1.00000
     24     -16.6891      1.00000
     25     -15.7476      1.00000
     26     -15.6588      1.00000
     27     -15.3259      1.00000
     28     -15.3161      1.00000
     29     -15.0243      1.00000
     30     -14.6163      1.00000
     31     -14.5646      1.00000
     32     -14.3301      1.00000
     33     -14.2585      1.00000
     34     -13.9014      1.00000
     35     -13.8982      1.00000
     36     -12.8984      1.00000
     37     -12.8730      1.00000
     38     -12.7463      1.00000
     39     -12.7460      1.00000
     40     -12.4555      1.00000
     41     -12.4420      1.00000
     42     -12.0907      1.00000
     43     -12.0431      1.00000
     44     -11.3732      1.00000
     45     -11.3698      1.00000
     46     -11.3058      1.00000
     47     -10.6998      1.00000
     48     -10.6667      1.00000
     49     -10.3923      1.00000
     50     -10.3425      1.00000
     51     -10.3229      1.00000
     52     -10.2471      1.00000
     53     -10.2276      1.00000
     54     -10.1818      1.00000
     55     -10.1092      1.00000
     56      -9.8193      1.00000
     57      -9.6275      1.00000
     58      -9.3865      1.00000
     59      -9.2759      1.00000
     60      -9.1815      1.00000
     61      -9.1564      1.00000
     62      -9.1391      1.00000
     63      -9.1066      1.00000
     64      -9.0915      1.00000
     65      -9.0356      1.00000
     66      -8.9245      1.00000
     67      -8.8760      1.00000
     68      -8.8667      1.00000
     69      -8.5980      1.00000
     70      -8.5834      1.00000
     71      -8.5127      1.00000
     72      -8.3177      1.00000
     73      -8.2586      1.00000
     74      -7.9365      1.00000
     75      -7.9158      1.00000
     76      -7.6961      1.00000
     77      -7.6331      1.00000
     78      -7.6031      1.00000
     79      -7.5583      1.00000
     80      -7.4404      1.00000
     81      -7.4267      1.00000
     82      -7.2280      1.00000
     83      -7.1421      1.00000
     84      -6.6768      1.00000
     85      -6.6490      1.00000
     86      -6.5417      1.00000
     87      -6.5171      1.00000
     88      -6.1521      1.00000
     89      -6.1151      1.00000
     90      -5.9952      1.00000
     91      -5.9501      1.00000
     92      -5.9378      1.00000
     93      -5.4843      1.00000
     94      -5.3027      1.00000
     95      -5.1792      1.00000
     96      -5.0454      1.00000
     97      -4.9031      1.00000
     98      -4.5925      1.00000
     99      -4.5712      1.00000
    100      -4.4216      1.00000
    101      -4.2642      1.00000
    102      -4.1392      1.00000
    103      -3.5615      1.00000
    104      -3.3914      1.00000
    105      -2.9746      1.00000
    106      -2.4802      0.00000
    107      -1.8932      0.00000
    108      -1.0197      0.00000
    109      -0.9596      0.00000
    110      -0.9371      0.00000
    111      -0.6576      0.00000
    112      -0.6529      0.00000
    113      -0.5551      0.00000
    114      -0.5188      0.00000
    115       0.4386      0.00000
    116       0.4564      0.00000
    117       0.5464      0.00000
    118       0.8488      0.00000
    119       1.1276      0.00000
    120       1.1531      0.00000
    121       1.2016      0.00000
    122       1.3406      0.00000
    123       1.6525      0.00000
    124       1.7305      0.00000
    125       1.8030      0.00000
    126       1.8652      0.00000
    127       1.9836      0.00000
    128       2.0662      0.00000
    129       2.1128      0.00000
    130       2.2584      0.00000
    131       2.3270      0.00000
    132       2.3304      0.00000
    133       2.5405      0.00000
    134       2.6560      0.00000
    135       2.7690      0.00000
    136       2.7997      0.00000
    137       2.8336      0.00000
    138       2.8572      0.00000
    139       2.8899      0.00000
    140       3.0527      0.00000
    141       3.0909      0.00000
    142       3.1619      0.00000
    143       3.2482      0.00000
    144       3.2913      0.00000
    145       3.4170      0.00000
    146       3.4403      0.00000
    147       3.5241      0.00000
    148       3.6005      0.00000
    149       3.6241      0.00000
    150       3.7801      0.00000
    151       3.8187      0.00000
    152       3.8519      0.00000
    153       3.9026      0.00000
    154       3.9545      0.00000
    155       4.0305      0.00000
    156       4.0591      0.00000
    157       4.1261      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0085      1.00000
      2     -21.8160      1.00000
      3     -21.6668      1.00000
      4     -21.1313      1.00000
      5     -20.7828      1.00000
      6     -20.7382      1.00000
      7     -20.2387      1.00000
      8     -20.1937      1.00000
      9     -20.0039      1.00000
     10     -19.9972      1.00000
     11     -19.7102      1.00000
     12     -19.5938      1.00000
     13     -18.6414      1.00000
     14     -18.5199      1.00000
     15     -18.1047      1.00000
     16     -18.0492      1.00000
     17     -17.8697      1.00000
     18     -17.8621      1.00000
     19     -17.5700      1.00000
     20     -17.5213      1.00000
     21     -16.9976      1.00000
     22     -16.9728      1.00000
     23     -16.8936      1.00000
     24     -16.8616      1.00000
     25     -15.8435      1.00000
     26     -15.6271      1.00000
     27     -15.5909      1.00000
     28     -15.5794      1.00000
     29     -14.9779      1.00000
     30     -14.3011      1.00000
     31     -14.2586      1.00000
     32     -14.0237      1.00000
     33     -13.7092      1.00000
     34     -13.6968      1.00000
     35     -13.5719      1.00000
     36     -13.5359      1.00000
     37     -13.3601      1.00000
     38     -13.3095      1.00000
     39     -13.0916      1.00000
     40     -12.3767      1.00000
     41     -11.9289      1.00000
     42     -11.8672      1.00000
     43     -11.8331      1.00000
     44     -11.7367      1.00000
     45     -11.4125      1.00000
     46     -11.4005      1.00000
     47     -10.8841      1.00000
     48     -10.8629      1.00000
     49     -10.5647      1.00000
     50     -10.4477      1.00000
     51     -10.2770      1.00000
     52      -9.9949      1.00000
     53      -9.9616      1.00000
     54      -9.8853      1.00000
     55      -9.7688      1.00000
     56      -9.7289      1.00000
     57      -9.7160      1.00000
     58      -9.5426      1.00000
     59      -9.5247      1.00000
     60      -9.5067      1.00000
     61      -9.4904      1.00000
     62      -9.1894      1.00000
     63      -9.1229      1.00000
     64      -8.8170      1.00000
     65      -8.7959      1.00000
     66      -8.7357      1.00000
     67      -8.7340      1.00000
     68      -8.6601      1.00000
     69      -8.4471      1.00000
     70      -8.4363      1.00000
     71      -8.3193      1.00000
     72      -8.2938      1.00000
     73      -8.2049      1.00000
     74      -8.1942      1.00000
     75      -8.1184      1.00000
     76      -8.0637      1.00000
     77      -7.8112      1.00000
     78      -7.7851      1.00000
     79      -7.6795      1.00000
     80      -7.5557      1.00000
     81      -7.3201      1.00000
     82      -7.2794      1.00000
     83      -6.7858      1.00000
     84      -6.6497      1.00000
     85      -6.6328      1.00000
     86      -6.5030      1.00000
     87      -6.3158      1.00000
     88      -6.2269      1.00000
     89      -6.2069      1.00000
     90      -6.0529      1.00000
     91      -5.7644      1.00000
     92      -5.5825      1.00000
     93      -5.5118      1.00000
     94      -5.4391      1.00000
     95      -5.2708      1.00000
     96      -4.9653      1.00000
     97      -4.9651      1.00000
     98      -4.9239      1.00000
     99      -4.6107      1.00000
    100      -4.4248      1.00000
    101      -4.2505      1.00000
    102      -4.2241      1.00000
    103      -3.4930      1.00000
    104      -3.4485      1.00000
    105      -2.7852      1.00000
    106      -2.4772      0.00000
    107      -2.1440      0.00000
    108      -0.9334      0.00000
    109      -0.9232      0.00000
    110      -0.8888      0.00000
    111      -0.8852      0.00000
    112      -0.2314      0.00000
    113      -0.2305      0.00000
    114      -0.0610      0.00000
    115      -0.0477      0.00000
    116       0.2395      0.00000
    117       0.2622      0.00000
    118       0.7725      0.00000
    119       0.8825      0.00000
    120       0.9305      0.00000
    121       1.0636      0.00000
    122       1.3549      0.00000
    123       1.7034      0.00000
    124       1.7372      0.00000
    125       1.8422      0.00000
    126       1.9929      0.00000
    127       2.0111      0.00000
    128       2.1521      0.00000
    129       2.1570      0.00000
    130       2.2920      0.00000
    131       2.4256      0.00000
    132       2.4999      0.00000
    133       2.5526      0.00000
    134       2.7900      0.00000
    135       2.8700      0.00000
    136       2.9981      0.00000
    137       3.0380      0.00000
    138       3.0624      0.00000
    139       3.0709      0.00000
    140       3.0816      0.00000
    141       3.0979      0.00000
    142       3.1858      0.00000
    143       3.2594      0.00000
    144       3.3107      0.00000
    145       3.4234      0.00000
    146       3.4714      0.00000
    147       3.4782      0.00000
    148       3.5057      0.00000
    149       3.5533      0.00000
    150       3.5713      0.00000
    151       3.5841      0.00000
    152       3.6455      0.00000
    153       3.7025      0.00000
    154       3.8994      0.00000
    155       3.9982      0.00000
    156       4.0270      0.00000
    157       4.0419      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8254   -2.8472   -2.2014    2.8742   -0.6600   16.9855    0.1530    0.1467    0.2227   -0.3661
x    -3.1632    0.1310   -0.1181    0.0285    0.0268   -2.9492   -0.0448   -0.0205    0.0228   -0.0092
x    -0.0958   -0.0034    0.0000   -0.0009    0.0024   -0.0239    0.0007   -0.0004    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8254    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0013    0.0007    0.0000   -0.0958   -0.0184    0.0600   -0.0358
y     0.0956   -3.1632   -0.4069    0.0473   -1.2911   -0.4602
z   201.8254    1.1459    0.0664    0.0357    0.0140    0.0804   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1108   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1223
z    -0.2747    0.0113    0.0340    0.0839   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5030   -3.7627    5.7055   -1.8845   16.9634    1.7842   -0.4614   -0.2003    0.1718
x    -2.7699    0.0359   -0.0391    0.0167    0.0215   -2.2381   -0.0334   -0.0164    0.0232   -0.0105
x    -0.0861   -0.0031    0.0000   -0.0008    0.0020   -0.0358    0.0011   -0.0005    0.0002    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0002    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8093    6.8748   -4.6158    2.5219   16.9634    0.5513   -0.0965   -0.0419    0.0531
y    -2.7699   -0.0480    0.0316   -0.0305    0.0420   -2.2381   -0.0654    0.0300   -0.0188    0.0141
y    -0.0861   -0.0009    0.0000   -0.0002    0.0006   -0.0358   -0.0015    0.0004   -0.0003    0.0004
y    -0.0059    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2962  192.4963 -174.8265  155.8331 -137.9201  121.8431 -107.1496   93.0480  -79.1129
z    65.5230  -52.8677   41.7701  -32.5829   25.2891  -19.5959   15.1144  -11.5131    8.5836   -6.2217
z     4.3698   -2.9658    1.9267   -1.1611    0.5911   -0.1662   -0.1393    0.3401   -0.4522    0.4985
z    -0.5044    0.4909   -0.4693    0.4417   -0.4060    0.3614   -0.3104    0.2587   -0.2119    0.1735
z    -0.1435    0.1197   -0.1000    0.0828   -0.0683    0.0566   -0.0478    0.0411   -0.0355    0.0304
z    -0.0257    0.0215   -0.0180    0.0152   -0.0128    0.0105   -0.0082    0.0062   -0.0045    0.0032
z    -0.0022    0.0014   -0.0006    0.0000    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.968   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.996   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.013   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.996   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.968   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.029   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.968   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.996   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.013   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.996   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.968   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.029   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.828   0.000  -0.002   0.000   0.013   0.180   0.000   0.001   0.000  -0.005  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.896   0.000  -0.031   0.000   0.000   0.126   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.898   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.248   0.038   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.135   0.000   0.000   0.000  -0.012   0.000   0.078   0.000
  0.013   0.000  -0.001   0.000   1.821  -0.005   0.000   0.000   0.000   0.183  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.180   0.000   0.001   0.000  -0.005   0.071   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.126   0.000   0.015   0.000   0.000   0.351   0.000  -0.007   0.000   0.000   0.000  -0.148   0.000   0.006   0.009
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.158   0.000   0.000   0.133  -0.144   0.000  -0.084   0.000   0.000
  0.000   0.015   0.000   0.135   0.000   0.000  -0.007   0.000   0.347   0.000   0.000   0.000   0.006   0.000  -0.145   0.000
 -0.005   0.000   0.000   0.000   0.183   0.002   0.000   0.000   0.000   0.070   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.248   0.000  -0.005   0.002   0.000   0.133   0.000   0.002   0.480  -0.284   0.000  -0.151   0.000   0.000
 -0.001   0.000   0.038   0.000   0.000   0.000   0.000  -0.144   0.000   0.000  -0.284   0.239   0.000   0.120   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.148   0.000   0.006   0.000   0.000   0.000   0.078   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.084   0.000   0.000  -0.151   0.120   0.000   0.065   0.000   0.000
  0.000  -0.012   0.000   0.078   0.000   0.000   0.006   0.000  -0.145   0.000   0.000   0.000  -0.004   0.000   0.075   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.245   0.156   8.250   8.651
  2        0.863   1.782   0.000   2.645
  3        0.863   1.781   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.782   0.000   2.645
  7        0.863   1.781   0.000   2.644
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.616
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.644
 12        0.863   1.780   0.000   2.643
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.620
 15        0.859   1.761   0.000   2.620
 16        0.863   1.781   0.000   2.644
 17        0.863   1.781   0.000   2.644
 18        0.863   1.782   0.000   2.644
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.651
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.645
 23        0.863   1.777   0.000   2.640
 24        0.863   1.782   0.000   2.645
 25        0.863   1.782   0.000   2.645
 26        0.863   1.782   0.000   2.646
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.651
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.644
 31        0.863   1.781   0.000   2.644
 32        0.863   1.781   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.620
 35        0.863   1.782   0.000   2.645
 36        0.863   1.780   0.000   2.643
 37        0.863   1.781   0.000   2.644
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.616
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.644
 42        0.863   1.782   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.781   0.000   2.643
 46        0.863   1.782   0.000   2.645
 47        0.863   1.782   0.000   2.646
 48        0.863   1.782   0.000   2.645
 49        0.863   1.782   0.000   2.645
 50        0.863   1.777   0.000   2.640
 51        0.863   1.783   0.000   2.645
------------------------------------------------
tot       43.363  89.137   8.250 140.750
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.77: CPU time   19.41
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  268.41: CPU time   67.94
    STRESS:  VPU time  807.20: CPU time  205.99
    FORCOR:  VPU time    7.43: CPU time    7.43
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.13: CPU time    0.13
 d Force =-0.7427622E-05[-0.188E-04, 0.399E-05]  d Energy = 0.5298838E-04-0.604E-04
 d Force = 0.7271457E+00[ 0.727E+00, 0.727E+00]  d Ewald  =-0.2772291E+01 0.350E+01


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458592 eV

  energy  without entropy=     -462.458592  energy(sigma->0) =     -462.458592
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40840.64  40840.64 -47683.27      0.00      0.00      0.00
  Hartree  40298.09  40298.09 -39674.26      0.00      0.00      0.00
  E(xc)     -773.46   -773.46   -801.54      0.00      0.00      0.00
  Local   -83409.70 -83409.70  84678.08      0.00      0.00      0.00
  n-local   -221.17   -220.99   -215.13     -0.13      0.00      0.00
  augment     20.46     20.46     22.31      0.00      0.00      0.00
  Kinetic   3149.82   3153.31   3580.88     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.83     -0.83     -0.28      0.00      0.00      0.00
  in kB       -0.50     -0.50     -0.17      0.00      0.00      0.00
  external pressure =       -0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.362212169  0.000001549  0.000000000     0.080891665  0.046702881  0.000000000
    -6.181111393 10.705986062  0.000000000    -0.000000012  0.093405682  0.000000000
     0.000000000  0.000000000 19.932513614     0.000000000  0.000000000  0.050169287

  length of vectors
    12.362212169 12.362211599 19.932513614     0.093405678  0.093405682  0.050169287


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.689E-06 0.371E-06 -.109E+04   0.321E-05 -.175E-04 0.109E+04   -.529E-22 0.180E-26 0.125E+00   -.519E-09 0.504E-09 0.180E-01
   0.107E+01 0.881E+01 0.119E+02   -.108E+01 -.887E+01 -.119E+02   0.345E-02 0.516E-01 0.747E-04   -.114E-02 0.109E-02 0.458E-03
   0.124E+02 0.155E+02 0.178E+02   -.125E+02 -.157E+02 -.178E+02   0.471E-01 0.142E+00 -.316E-01   -.136E-02 -.250E-02 0.761E-03
   0.196E+02 0.301E+01 0.178E+02   -.198E+02 -.297E+01 -.178E+02   0.146E+00 -.302E-01 -.316E-01   -.284E-02 0.748E-04 0.766E-03
   0.816E+01 -.347E+01 0.119E+02   -.822E+01 0.350E+01 -.119E+02   0.464E-01 -.228E-01 0.747E-04   0.376E-03 -.154E-02 0.464E-03
   -.233E-04 0.414E-04 0.957E+01   0.111E-03 -.652E-04 -.958E+01   0.651E-18 -.173E-17 0.147E-01   0.208E-07 -.504E-05 0.814E-03
   -.107E+01 0.881E+01 0.119E+02   0.108E+01 -.887E+01 -.119E+02   -.345E-02 0.516E-01 0.747E-04   0.114E-02 0.109E-02 0.458E-03
   -.442E-04 0.322E+02 0.273E+02   0.108E-03 -.329E+02 -.275E+02   -.341E-06 0.688E+00 0.197E+00   -.243E-07 0.920E-03 0.240E-02
   0.427E+02 0.246E+02 0.680E+02   -.438E+02 -.253E+02 -.699E+02   0.110E+01 0.637E+00 0.187E+01   -.176E-02 -.101E-02 0.558E-02
   0.279E+02 -.161E+02 0.273E+02   -.285E+02 0.164E+02 -.275E+02   0.596E+00 -.344E+00 0.197E+00   0.794E-03 -.464E-03 0.241E-02
   0.709E+01 -.533E+01 0.119E+02   -.714E+01 0.537E+01 -.119E+02   0.430E-01 -.288E-01 0.747E-04   0.151E-02 0.435E-03 0.460E-03
   -.737E+00 -.426E+00 0.110E+02   0.709E+00 0.409E+00 -.110E+02   0.124E-01 0.715E-02 0.670E-02   0.263E-03 0.152E-03 0.381E-03
   -.124E+02 0.155E+02 0.178E+02   0.125E+02 -.157E+02 -.178E+02   -.471E-01 0.142E+00 -.316E-01   0.136E-02 -.250E-02 0.761E-03
   -.427E+02 0.246E+02 0.680E+02   0.438E+02 -.253E+02 -.699E+02   -.110E+01 0.637E+00 0.187E+01   0.176E-02 -.101E-02 0.558E-02
   0.926E-05 -.493E+02 0.680E+02   0.614E-04 0.505E+02 -.699E+02   0.632E-06 -.127E+01 0.187E+01   -.492E-07 0.202E-02 0.558E-02
   0.722E+01 -.185E+02 0.178E+02   -.733E+01 0.186E+02 -.178E+02   0.993E-01 -.112E+00 -.316E-01   -.149E-02 0.242E-02 0.760E-03
   -.776E-04 -.543E+01 0.103E+02   0.123E-04 0.544E+01 -.102E+02   0.143E-07 -.288E-01 -.709E-02   -.417E-07 0.105E-02 0.643E-03
   -.470E+01 0.272E+01 0.103E+02   0.471E+01 -.272E+01 -.102E+02   -.249E-01 0.144E-01 -.709E-02   0.911E-03 -.523E-03 0.645E-03
   -.196E+02 0.301E+01 0.178E+02   0.198E+02 -.297E+01 -.178E+02   -.146E+00 -.302E-01 -.316E-01   0.284E-02 0.746E-04 0.766E-03
   -.279E+02 -.161E+02 0.273E+02   0.285E+02 0.164E+02 -.275E+02   -.596E+00 -.344E+00 0.197E+00   -.794E-03 -.464E-03 0.241E-02
   -.722E+01 -.185E+02 0.178E+02   0.733E+01 0.186E+02 -.178E+02   -.993E-01 -.112E+00 -.316E-01   0.149E-02 0.242E-02 0.760E-03
   0.737E+00 -.426E+00 0.110E+02   -.709E+00 0.409E+00 -.110E+02   -.124E-01 0.715E-02 0.670E-02   -.263E-03 0.152E-03 0.381E-03
   0.470E+01 0.272E+01 0.103E+02   -.471E+01 -.272E+01 -.102E+02   0.249E-01 0.144E-01 -.709E-02   -.911E-03 -.523E-03 0.645E-03
   -.495E-04 0.851E+00 0.110E+02   0.821E-04 -.819E+00 -.110E+02   0.709E-08 -.143E-01 0.670E-02   0.251E-07 -.303E-03 0.387E-03
   -.816E+01 -.347E+01 0.119E+02   0.822E+01 0.350E+01 -.119E+02   -.464E-01 -.228E-01 0.747E-04   -.376E-03 -.154E-02 0.464E-03
   -.709E+01 -.533E+01 0.119E+02   0.714E+01 0.537E+01 -.119E+02   -.430E-01 -.288E-01 0.747E-04   -.151E-02 0.435E-03 0.460E-03
   0.722E+01 0.185E+02 0.178E+02   -.733E+01 -.186E+02 -.178E+02   0.993E-01 0.112E+00 -.316E-01   -.149E-02 -.242E-02 0.760E-03
   0.279E+02 0.161E+02 0.273E+02   -.285E+02 -.164E+02 -.275E+02   0.596E+00 0.344E+00 0.197E+00   0.794E-03 0.464E-03 0.241E-02
   0.196E+02 -.301E+01 0.178E+02   -.198E+02 0.297E+01 -.178E+02   0.146E+00 0.302E-01 -.316E-01   -.284E-02 -.746E-04 0.766E-03
   0.470E+01 -.272E+01 0.103E+02   -.471E+01 0.272E+01 -.102E+02   0.249E-01 -.144E-01 -.709E-02   -.911E-03 0.523E-03 0.645E-03
   0.272E-04 0.543E+01 0.103E+02   -.530E-04 -.544E+01 -.102E+02   -.143E-07 0.288E-01 -.709E-02   0.422E-07 -.105E-02 0.643E-03
   -.722E+01 0.185E+02 0.178E+02   0.733E+01 -.186E+02 -.178E+02   -.993E-01 0.112E+00 -.316E-01   0.149E-02 -.242E-02 0.760E-03
   -.145E-04 0.493E+02 0.680E+02   -.700E-04 -.505E+02 -.699E+02   -.632E-06 0.127E+01 0.187E+01   0.489E-07 -.202E-02 0.558E-02
   0.427E+02 -.246E+02 0.680E+02   -.438E+02 0.253E+02 -.699E+02   0.110E+01 -.637E+00 0.187E+01   -.176E-02 0.101E-02 0.558E-02
   0.124E+02 -.155E+02 0.178E+02   -.125E+02 0.157E+02 -.178E+02   0.471E-01 -.142E+00 -.316E-01   -.136E-02 0.250E-02 0.761E-03
   0.737E+00 0.426E+00 0.110E+02   -.709E+00 -.409E+00 -.110E+02   -.124E-01 -.715E-02 0.670E-02   -.263E-03 -.152E-03 0.381E-03
   -.709E+01 0.533E+01 0.119E+02   0.714E+01 -.537E+01 -.119E+02   -.430E-01 0.288E-01 0.747E-04   -.151E-02 -.435E-03 0.460E-03
   -.279E+02 0.161E+02 0.273E+02   0.285E+02 -.164E+02 -.275E+02   -.596E+00 0.344E+00 0.197E+00   -.794E-03 0.464E-03 0.241E-02
   -.427E+02 -.246E+02 0.680E+02   0.438E+02 0.253E+02 -.699E+02   -.110E+01 -.637E+00 0.187E+01   0.176E-02 0.101E-02 0.558E-02
   0.739E-04 -.322E+02 0.273E+02   -.490E-04 0.329E+02 -.275E+02   0.341E-06 -.688E+00 0.197E+00   0.239E-07 -.920E-03 0.240E-02
   0.107E+01 -.881E+01 0.119E+02   -.108E+01 0.887E+01 -.119E+02   0.345E-02 -.516E-01 0.747E-04   -.114E-02 -.109E-02 0.458E-03
   0.658E-05 -.975E-05 0.957E+01   -.120E-03 0.376E-04 -.958E+01   -.651E-18 0.173E-17 0.147E-01   -.209E-07 0.504E-05 0.814E-03
   -.816E+01 0.347E+01 0.119E+02   0.822E+01 -.350E+01 -.119E+02   -.464E-01 0.228E-01 0.747E-04   -.376E-03 0.154E-02 0.464E-03
   -.196E+02 -.301E+01 0.178E+02   0.198E+02 0.297E+01 -.178E+02   -.146E+00 0.302E-01 -.316E-01   0.284E-02 -.748E-04 0.766E-03
   -.124E+02 -.155E+02 0.178E+02   0.125E+02 0.157E+02 -.178E+02   -.471E-01 -.142E+00 -.316E-01   0.136E-02 0.250E-02 0.761E-03
   -.107E+01 -.881E+01 0.119E+02   0.108E+01 0.887E+01 -.119E+02   -.345E-02 -.516E-01 0.747E-04   0.114E-02 -.109E-02 0.458E-03
   0.709E+01 0.533E+01 0.119E+02   -.714E+01 -.537E+01 -.119E+02   0.430E-01 0.288E-01 0.747E-04   0.151E-02 -.435E-03 0.460E-03
   0.816E+01 0.347E+01 0.119E+02   -.822E+01 -.350E+01 -.119E+02   0.464E-01 0.228E-01 0.747E-04   0.376E-03 0.154E-02 0.464E-03
   0.485E-04 -.851E+00 0.110E+02   -.825E-04 0.819E+00 -.110E+02   -.709E-08 0.143E-01 0.670E-02   -.245E-07 0.303E-03 0.387E-03
   -.470E+01 -.272E+01 0.103E+02   0.471E+01 0.272E+01 -.102E+02   -.249E-01 -.144E-01 -.709E-02   0.911E-03 0.523E-03 0.645E-03
   -.737E+00 0.426E+00 0.110E+02   0.709E+00 -.409E+00 -.110E+02   0.124E-01 -.715E-02 0.670E-02   0.264E-03 -.152E-03 0.381E-03
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.123E+02   -.486E-13 -.491E-13 0.469E-12   0.128E-15 -.104E-16 0.122E+02   -.105E-08 -.252E-08 0.884E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23622      4.99613     11.93654         0.000000      0.000000     -0.031052
      6.18055     10.70381      9.95601        -0.003782     -0.012459     -0.004078
     11.12283      2.13656      9.96419         0.004419     -0.009286     -0.001011
      9.88417      4.28198      9.96419        -0.005832      0.008470     -0.001011
      8.65139      6.42420      9.95601        -0.012681      0.002954     -0.004078
      7.41732      8.56479      9.95361         0.000000      0.000000      0.001624
     -3.70812     10.70381      9.95601         0.003782     -0.012459     -0.004078
      1.23622      2.12755      9.97644         0.000000      0.001719      0.005477
     -0.01429      4.27415     10.00801         0.010872      0.006277      0.008551
     -1.24804      6.43041      9.97644         0.001489     -0.000860      0.005477
     -2.47405      8.56635      9.95601        -0.008899      0.009505     -0.004078
     -1.23628     10.70595      9.95394        -0.015436     -0.008912     -0.001314
      3.71182      2.13656      9.96419        -0.004419     -0.009286     -0.001011
      2.48672      4.27415     10.00801        -0.010872      0.006277      0.008551
      1.23622      6.44009     10.00801         0.000000     -0.012554      0.008551
     -0.00244      8.56985      9.96419        -0.010251      0.000815     -0.001011
      7.41733      0.00132      9.95500         0.000000     -0.016686      0.002097
      6.18224      2.14054      9.95500        -0.014450      0.008343      0.002097
      4.95048      4.28198      9.96419         0.005832      0.008470     -0.001011
      3.72048      6.43042      9.97644        -0.001489     -0.000860      0.005477
      2.47488      8.56985      9.96419         0.010251      0.000815     -0.001011
      3.70872     10.70595      9.95394         0.015436     -0.008912     -0.001314
      8.65241      2.14054      9.95500         0.014450      0.008343      0.002097
      7.41733      4.28246      9.95394         0.000000      0.017824     -0.001314
      6.18326      6.42420      9.95601         0.012681      0.002954     -0.004078
      4.94649      8.56636      9.95601         0.008899      0.009505     -0.004078
     -0.00244      1.42241      9.96419        -0.010251     -0.000815     -0.001011
     -1.24804      3.56184      9.97644         0.001489      0.000860      0.005477
     -2.47804      5.71028      9.96419        -0.005832     -0.008470     -0.001011
     -3.70981      7.85171      9.95500         0.014450     -0.008343      0.002097
     -4.94489      9.99094      9.95500         0.000000      0.016686      0.002097
      2.47488      1.42241      9.96419         0.010251     -0.000815     -0.001011
      1.23622      3.55217     10.00801         0.000000      0.012554      0.008551
     -0.01429      5.71811     10.00801         0.010872     -0.006277      0.008551
     -1.23939      7.85570      9.96419         0.004419      0.009286     -0.001011
     -2.47239      9.99229      9.95394         0.015436      0.008912     -0.001314
      4.94649      1.42590      9.95601         0.008899     -0.009505     -0.004078
      3.72048      3.56184      9.97644        -0.001489      0.000860      0.005477
      2.48672      5.71811     10.00801        -0.010872     -0.006277      0.008551
      1.23622      7.86470      9.97644         0.000000     -0.001719      0.005477
     -0.00056      9.99443      9.95601        -0.003782      0.012459     -0.004078
      7.41733      1.42747      9.95361         0.000000      0.000000      0.001624
      6.18326      3.56805      9.95601         0.012681     -0.002954     -0.004078
      4.95048      5.71028      9.96419         0.005832     -0.008470     -0.001011
      3.71182      7.85570      9.96419        -0.004419      0.009286     -0.001011
      2.47299      9.99443      9.95601         0.003782      0.012459     -0.004078
      9.88816      1.42590      9.95601        -0.008899     -0.009505     -0.004078
      8.65139      3.56805      9.95601        -0.012681     -0.002954     -0.004078
      7.41732      5.70979      9.95394         0.000000     -0.017824     -0.001314
      6.18224      7.85172      9.95500        -0.014450     -0.008343      0.002097
      4.94482      9.99229      9.95394        -0.015436      0.008912     -0.001314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614     -0.007377


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.39: CPU time    1.38
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.65: CPU time    0.66
    ORTHCH:  VPU time  112.85: CPU time   28.36
     LOOP+:  VPU time 3592.54: CPU time  949.80


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  VPU time    7.64: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1243.08: CPU time  324.22
 BZINTS: Fermi energy: -2.729887;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.12: CPU time   19.40
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1326.32: CPU time  351.62

 eigenvalue-minimisations  :  3299
 total energy-change (2. order) :-0.4624587E+03  (-0.3029126E-02)
 number of electron  210.0000004 magnetization    0.0000340
 augmentation part     8.1736807 magnetization    0.0000330

 Broyden mixing:
  rms(total) = 0.34417E-02    rms(broyden)= 0.34394E-02
  rms(prec ) = 0.39967E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34008.80301797
  -1/2 Hartree   DENC   =    -40932.09702136
  -V(xc)+E(xc)   XCENC  =       721.26167353
  PAW double counting   =      4055.77071515    -4091.43304762
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.95704135
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45873004 eV

  energy without entropy =     -462.45873004  energy(sigma->0) =     -462.45873004


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  VPU time    7.57: CPU time    7.58
    SETDIJ:  VPU time    0.28: CPU time    0.28
    EDDAV :  VPU time 1180.14: CPU time  308.01
 BZINTS: Fermi energy: -2.728812;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time 1188.02: CPU time  315.87

 eigenvalue-minimisations  :  3067
 total energy-change (2. order) :-0.3554681E-04  (-0.6510985E-04)
 number of electron  210.0000004 magnetization    0.0000340
 augmentation part     8.1736807 magnetization    0.0000330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34008.80301797
  -1/2 Hartree   DENC   =    -40932.31772367
  -V(xc)+E(xc)   XCENC  =       721.26939793
  PAW double counting   =      4055.98987408    -4091.65811275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.73819279
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45876559 eV

  energy without entropy =     -462.45876559  energy(sigma->0) =     -462.45876559


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -58.0217       2 -58.0270       3 -58.0501       4 -58.0501       5 -58.0270
       6 -58.0118       7 -58.0270       8 -58.0838       9 -58.5854      10 -58.0839
      11 -58.0270      12 -58.0153      13 -58.0501      14 -58.5854      15 -58.5854
      16 -58.0501      17 -58.0234      18 -58.0234      19 -58.0501      20 -58.0839
      21 -58.0501      22 -58.0153      23 -58.0234      24 -58.0153      25 -58.0270
      26 -58.0270      27 -58.0500      28 -58.0838      29 -58.0500      30 -58.0233
      31 -58.0233      32 -58.0500      33 -58.5853      34 -58.5853      35 -58.0500
      36 -58.0152      37 -58.0269      38 -58.0838      39 -58.5853      40 -58.0838
      41 -58.0269      42 -58.0117      43 -58.0269      44 -58.0500      45 -58.0500
      46 -58.0269      47 -58.0269      48 -58.0269      49 -58.0152      50 -58.0233
      51 -58.0152
 
 
 
 E-fermi :  -2.7288     XC(G=0):  -2.2779     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1795      1.00000
      2     -21.4154      1.00000
      3     -21.2140      1.00000
      4     -21.2140      1.00000
      5     -21.1385      1.00000
      6     -21.1384      1.00000
      7     -21.1215      1.00000
      8     -19.4420      1.00000
      9     -19.4131      1.00000
     10     -19.4131      1.00000
     11     -19.3364      1.00000
     12     -19.3363      1.00000
     13     -19.3108      1.00000
     14     -18.5156      1.00000
     15     -18.5156      1.00000
     16     -18.4879      1.00000
     17     -18.4487      1.00000
     18     -18.4268      1.00000
     19     -18.4268      1.00000
     20     -16.4005      1.00000
     21     -16.4005      1.00000
     22     -16.3156      1.00000
     23     -16.3156      1.00000
     24     -16.2815      1.00000
     25     -16.2671      1.00000
     26     -15.3899      1.00000
     27     -15.3358      1.00000
     28     -15.3358      1.00000
     29     -15.2995      1.00000
     30     -15.2995      1.00000
     31     -15.2675      1.00000
     32     -13.9916      1.00000
     33     -13.9797      1.00000
     34     -13.9797      1.00000
     35     -13.9732      1.00000
     36     -13.9732      1.00000
     37     -13.9730      1.00000
     38     -11.6844      1.00000
     39     -11.6844      1.00000
     40     -11.6113      1.00000
     41     -11.6113      1.00000
     42     -11.6009      1.00000
     43     -11.5676      1.00000
     44     -11.5332      1.00000
     45     -11.5262      1.00000
     46     -11.4671      1.00000
     47     -11.4671      1.00000
     48     -11.4315      1.00000
     49     -11.4315      1.00000
     50     -10.4212      1.00000
     51     -10.1264      1.00000
     52     -10.1264      1.00000
     53     -10.1259      1.00000
     54     -10.1203      1.00000
     55     -10.1062      1.00000
     56     -10.1062      1.00000
     57      -9.5560      1.00000
     58      -9.2449      1.00000
     59      -9.2448      1.00000
     60      -9.0772      1.00000
     61      -9.0772      1.00000
     62      -9.0598      1.00000
     63      -8.9076      1.00000
     64      -8.9076      1.00000
     65      -8.8761      1.00000
     66      -8.8761      1.00000
     67      -8.8467      1.00000
     68      -8.7913      1.00000
     69      -8.7802      1.00000
     70      -8.7802      1.00000
     71      -8.7802      1.00000
     72      -8.7665      1.00000
     73      -8.7665      1.00000
     74      -8.7472      1.00000
     75      -7.4204      1.00000
     76      -7.4204      1.00000
     77      -7.2279      1.00000
     78      -7.2279      1.00000
     79      -7.2039      1.00000
     80      -7.1932      1.00000
     81      -7.1397      1.00000
     82      -7.1397      1.00000
     83      -7.1184      1.00000
     84      -7.0305      1.00000
     85      -7.0305      1.00000
     86      -6.9658      1.00000
     87      -6.3848      1.00000
     88      -6.3848      1.00000
     89      -6.1707      1.00000
     90      -6.1274      1.00000
     91      -6.1082      1.00000
     92      -6.1082      1.00000
     93      -5.7065      1.00000
     94      -5.7065      1.00000
     95      -4.7286      1.00000
     96      -4.7286      1.00000
     97      -4.6602      1.00000
     98      -4.6602      1.00000
     99      -4.4710      1.00000
    100      -4.1262      1.00000
    101      -4.1054      1.00000
    102      -3.8746      1.00000
    103      -3.8746      1.00000
    104      -3.1969      1.00000
    105      -3.1969      1.00000
    106      -2.5106      0.00000
    107      -1.3050      0.00000
    108      -1.3050      0.00000
    109      -1.2996      0.00000
    110      -1.2891      0.00000
    111      -1.2890      0.00000
    112      -1.2745      0.00000
    113       0.4574      0.00000
    114       0.4653      0.00000
    115       0.4962      0.00000
    116       0.4962      0.00000
    117       0.5425      0.00000
    118       0.5425      0.00000
    119       0.8084      0.00000
    120       1.3891      0.00000
    121       1.3891      0.00000
    122       1.4262      0.00000
    123       1.6639      0.00000
    124       1.9183      0.00000
    125       1.9183      0.00000
    126       1.9426      0.00000
    127       2.0940      0.00000
    128       2.1818      0.00000
    129       2.1819      0.00000
    130       2.2452      0.00000
    131       2.2452      0.00000
    132       2.2578      0.00000
    133       2.2960      0.00000
    134       2.5164      0.00000
    135       2.5165      0.00000
    136       2.5477      0.00000
    137       2.7159      0.00000
    138       2.7159      0.00000
    139       2.7534      0.00000
    140       2.8063      0.00000
    141       2.9450      0.00000
    142       2.9451      0.00000
    143       2.9845      0.00000
    144       2.9846      0.00000
    145       2.9878      0.00000
    146       3.0603      0.00000
    147       3.4679      0.00000
    148       3.6244      0.00000
    149       3.6244      0.00000
    150       3.9662      0.00000
    151       3.9663      0.00000
    152       3.9754      0.00000
    153       4.0154      0.00000
    154       4.0154      0.00000
    155       4.0413      0.00000
    156       4.0897      0.00000
    157       4.2830      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1459      1.00000
      2     -21.5890      1.00000
      3     -21.3613      1.00000
      4     -21.3292      1.00000
      5     -21.0218      1.00000
      6     -20.9494      1.00000
      7     -20.7677      1.00000
      8     -19.9189      1.00000
      9     -19.8498      1.00000
     10     -19.3446      1.00000
     11     -19.3371      1.00000
     12     -19.1461      1.00000
     13     -18.8349      1.00000
     14     -18.7982      1.00000
     15     -18.7839      1.00000
     16     -18.7566      1.00000
     17     -18.0894      1.00000
     18     -18.0883      1.00000
     19     -17.7510      1.00000
     20     -16.8377      1.00000
     21     -16.7769      1.00000
     22     -16.6758      1.00000
     23     -16.6584      1.00000
     24     -16.2174      1.00000
     25     -16.1997      1.00000
     26     -15.3570      1.00000
     27     -15.3415      1.00000
     28     -15.0167      1.00000
     29     -14.9720      1.00000
     30     -14.9345      1.00000
     31     -14.8280      1.00000
     32     -14.7973      1.00000
     33     -14.4379      1.00000
     34     -14.4340      1.00000
     35     -13.4702      1.00000
     36     -13.4642      1.00000
     37     -12.9794      1.00000
     38     -12.3715      1.00000
     39     -12.3411      1.00000
     40     -12.2062      1.00000
     41     -12.1760      1.00000
     42     -11.8561      1.00000
     43     -11.8396      1.00000
     44     -11.4792      1.00000
     45     -11.4221      1.00000
     46     -10.9873      1.00000
     47     -10.9700      1.00000
     48     -10.7766      1.00000
     49     -10.7424      1.00000
     50     -10.6657      1.00000
     51     -10.6516      1.00000
     52     -10.3783      1.00000
     53      -9.9076      1.00000
     54      -9.9064      1.00000
     55      -9.8317      1.00000
     56      -9.6997      1.00000
     57      -9.4742      1.00000
     58      -9.4339      1.00000
     59      -9.3823      1.00000
     60      -9.3666      1.00000
     61      -9.3137      1.00000
     62      -9.3032      1.00000
     63      -9.0701      1.00000
     64      -9.0374      1.00000
     65      -9.0045      1.00000
     66      -8.9809      1.00000
     67      -8.8828      1.00000
     68      -8.8476      1.00000
     69      -8.8365      1.00000
     70      -8.6612      1.00000
     71      -8.6112      1.00000
     72      -8.3637      1.00000
     73      -8.3279      1.00000
     74      -7.8635      1.00000
     75      -7.8134      1.00000
     76      -7.6866      1.00000
     77      -7.5974      1.00000
     78      -7.5208      1.00000
     79      -7.4842      1.00000
     80      -7.2256      1.00000
     81      -7.0910      1.00000
     82      -7.0620      1.00000
     83      -7.0520      1.00000
     84      -6.9382      1.00000
     85      -6.7581      1.00000
     86      -6.6310      1.00000
     87      -6.5707      1.00000
     88      -6.4644      1.00000
     89      -6.4004      1.00000
     90      -5.8875      1.00000
     91      -5.8687      1.00000
     92      -5.8454      1.00000
     93      -5.7880      1.00000
     94      -5.5842      1.00000
     95      -4.9480      1.00000
     96      -4.9464      1.00000
     97      -4.5928      1.00000
     98      -4.5631      1.00000
     99      -4.4533      1.00000
    100      -4.4132      1.00000
    101      -4.2350      1.00000
    102      -3.9611      1.00000
    103      -3.7030      1.00000
    104      -3.2906      1.00000
    105      -3.1445      1.00000
    106      -2.4911      0.00000
    107      -1.4820      0.00000
    108      -1.4508      0.00000
    109      -1.0551      0.00000
    110      -1.0484      0.00000
    111      -1.0116      0.00000
    112      -1.0051      0.00000
    113      -0.3356      0.00000
    114       0.0273      0.00000
    115       0.0623      0.00000
    116       0.8184      0.00000
    117       0.9448      0.00000
    118       0.9877      0.00000
    119       1.2527      0.00000
    120       1.2621      0.00000
    121       1.3397      0.00000
    122       1.4534      0.00000
    123       1.4633      0.00000
    124       1.5546      0.00000
    125       1.7009      0.00000
    126       1.7611      0.00000
    127       2.0233      0.00000
    128       2.0423      0.00000
    129       2.1132      0.00000
    130       2.1216      0.00000
    131       2.3702      0.00000
    132       2.4106      0.00000
    133       2.4111      0.00000
    134       2.4487      0.00000
    135       2.6057      0.00000
    136       2.7403      0.00000
    137       2.7553      0.00000
    138       2.8317      0.00000
    139       2.9165      0.00000
    140       2.9371      0.00000
    141       3.0050      0.00000
    142       3.0863      0.00000
    143       3.1627      0.00000
    144       3.2109      0.00000
    145       3.2709      0.00000
    146       3.2799      0.00000
    147       3.4820      0.00000
    148       3.4934      0.00000
    149       3.5309      0.00000
    150       3.6722      0.00000
    151       3.7264      0.00000
    152       3.8104      0.00000
    153       3.9893      0.00000
    154       4.0205      0.00000
    155       4.1344      0.00000
    156       4.1425      0.00000
    157       4.2319      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0576      1.00000
      2     -21.8023      1.00000
      3     -21.4482      1.00000
      4     -21.4023      1.00000
      5     -20.7292      1.00000
      6     -20.6556      1.00000
      7     -20.3558      1.00000
      8     -20.3000      1.00000
      9     -20.2868      1.00000
     10     -19.7577      1.00000
     11     -19.2505      1.00000
     12     -19.2346      1.00000
     13     -19.0276      1.00000
     14     -19.0236      1.00000
     15     -18.2067      1.00000
     16     -18.1346      1.00000
     17     -17.6533      1.00000
     18     -17.6490      1.00000
     19     -17.5241      1.00000
     20     -17.4544      1.00000
     21     -17.1689      1.00000
     22     -17.1588      1.00000
     23     -17.0735      1.00000
     24     -16.2142      1.00000
     25     -16.1964      1.00000
     26     -15.7043      1.00000
     27     -15.1583      1.00000
     28     -15.1456      1.00000
     29     -14.8358      1.00000
     30     -14.8286      1.00000
     31     -14.6141      1.00000
     32     -14.5759      1.00000
     33     -14.0417      1.00000
     34     -13.9900      1.00000
     35     -13.1923      1.00000
     36     -13.1463      1.00000
     37     -12.9278      1.00000
     38     -12.9142      1.00000
     39     -12.7310      1.00000
     40     -12.7032      1.00000
     41     -12.3565      1.00000
     42     -12.3476      1.00000
     43     -11.9435      1.00000
     44     -11.3436      1.00000
     45     -11.2826      1.00000
     46     -11.0484      1.00000
     47     -11.0275      1.00000
     48     -10.8852      1.00000
     49     -10.4297      1.00000
     50     -10.3957      1.00000
     51     -10.3123      1.00000
     52     -10.0931      1.00000
     53     -10.0638      1.00000
     54      -9.8953      1.00000
     55      -9.8876      1.00000
     56      -9.8452      1.00000
     57      -9.5377      1.00000
     58      -9.5343      1.00000
     59      -9.4871      1.00000
     60      -9.4206      1.00000
     61      -9.4178      1.00000
     62      -9.4002      1.00000
     63      -9.1044      1.00000
     64      -9.0878      1.00000
     65      -9.0518      1.00000
     66      -8.7626      1.00000
     67      -8.6943      1.00000
     68      -8.6551      1.00000
     69      -8.5571      1.00000
     70      -8.3282      1.00000
     71      -8.3077      1.00000
     72      -8.1385      1.00000
     73      -8.1358      1.00000
     74      -8.0947      1.00000
     75      -8.0706      1.00000
     76      -7.9905      1.00000
     77      -7.9721      1.00000
     78      -7.9630      1.00000
     79      -7.5469      1.00000
     80      -7.2322      1.00000
     81      -7.1680      1.00000
     82      -7.0533      1.00000
     83      -6.9606      1.00000
     84      -6.9570      1.00000
     85      -6.7342      1.00000
     86      -6.7132      1.00000
     87      -6.3628      1.00000
     88      -6.3069      1.00000
     89      -6.1421      1.00000
     90      -6.0141      1.00000
     91      -5.8264      1.00000
     92      -5.5447      1.00000
     93      -5.4921      1.00000
     94      -5.3189      1.00000
     95      -5.2547      1.00000
     96      -5.0605      1.00000
     97      -4.9552      1.00000
     98      -4.9231      1.00000
     99      -4.5224      1.00000
    100      -4.4231      1.00000
    101      -4.2547      1.00000
    102      -4.0612      1.00000
    103      -3.5442      1.00000
    104      -3.4090      1.00000
    105      -3.0758      1.00000
    106      -2.4753      0.00000
    107      -1.5800      0.00000
    108      -1.5360      0.00000
    109      -0.8542      0.00000
    110      -0.7524      0.00000
    111      -0.7331      0.00000
    112      -0.3945      0.00000
    113      -0.3606      0.00000
    114      -0.3527      0.00000
    115      -0.3346      0.00000
    116       0.4430      0.00000
    117       0.4806      0.00000
    118       0.8518      0.00000
    119       1.1850      0.00000
    120       1.2957      0.00000
    121       1.3979      0.00000
    122       1.4474      0.00000
    123       1.5506      0.00000
    124       1.7462      0.00000
    125       1.8176      0.00000
    126       1.8421      0.00000
    127       1.8432      0.00000
    128       1.9868      0.00000
    129       2.1212      0.00000
    130       2.1778      0.00000
    131       2.2878      0.00000
    132       2.4719      0.00000
    133       2.5133      0.00000
    134       2.5805      0.00000
    135       2.6568      0.00000
    136       2.6842      0.00000
    137       2.8136      0.00000
    138       2.9590      0.00000
    139       2.9743      0.00000
    140       3.0914      0.00000
    141       3.1544      0.00000
    142       3.3036      0.00000
    143       3.3227      0.00000
    144       3.4780      0.00000
    145       3.5241      0.00000
    146       3.5680      0.00000
    147       3.6047      0.00000
    148       3.6318      0.00000
    149       3.6953      0.00000
    150       3.7066      0.00000
    151       3.7957      0.00000
    152       3.8052      0.00000
    153       3.8832      0.00000
    154       3.8890      0.00000
    155       3.9293      0.00000
    156       3.9947      0.00000
    157       4.0092      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0831      1.00000
      2     -21.7158      1.00000
      3     -21.5956      1.00000
      4     -21.1214      1.00000
      5     -21.0717      1.00000
      6     -20.5872      1.00000
      7     -20.4765      1.00000
      8     -20.3601      1.00000
      9     -19.8117      1.00000
     10     -19.8116      1.00000
     11     -19.4484      1.00000
     12     -19.4101      1.00000
     13     -18.7386      1.00000
     14     -18.7352      1.00000
     15     -18.3828      1.00000
     16     -18.3404      1.00000
     17     -18.1990      1.00000
     18     -17.4403      1.00000
     19     -17.3639      1.00000
     20     -17.3558      1.00000
     21     -17.2877      1.00000
     22     -16.8935      1.00000
     23     -16.8311      1.00000
     24     -16.6918      1.00000
     25     -15.7507      1.00000
     26     -15.6624      1.00000
     27     -15.3291      1.00000
     28     -15.3192      1.00000
     29     -15.0274      1.00000
     30     -14.6188      1.00000
     31     -14.5687      1.00000
     32     -14.3332      1.00000
     33     -14.2617      1.00000
     34     -13.9048      1.00000
     35     -13.9007      1.00000
     36     -12.9014      1.00000
     37     -12.8761      1.00000
     38     -12.7512      1.00000
     39     -12.7478      1.00000
     40     -12.4583      1.00000
     41     -12.4450      1.00000
     42     -12.0939      1.00000
     43     -12.0466      1.00000
     44     -11.3751      1.00000
     45     -11.3748      1.00000
     46     -11.3085      1.00000
     47     -10.7032      1.00000
     48     -10.6692      1.00000
     49     -10.3939      1.00000
     50     -10.3461      1.00000
     51     -10.3270      1.00000
     52     -10.2504      1.00000
     53     -10.2320      1.00000
     54     -10.1838      1.00000
     55     -10.1122      1.00000
     56      -9.8225      1.00000
     57      -9.6304      1.00000
     58      -9.3893      1.00000
     59      -9.2797      1.00000
     60      -9.1836      1.00000
     61      -9.1602      1.00000
     62      -9.1427      1.00000
     63      -9.1083      1.00000
     64      -9.0956      1.00000
     65      -9.0374      1.00000
     66      -8.9282      1.00000
     67      -8.8788      1.00000
     68      -8.8697      1.00000
     69      -8.6009      1.00000
     70      -8.5861      1.00000
     71      -8.5158      1.00000
     72      -8.3206      1.00000
     73      -8.2614      1.00000
     74      -7.9405      1.00000
     75      -7.9182      1.00000
     76      -7.6993      1.00000
     77      -7.6358      1.00000
     78      -7.6056      1.00000
     79      -7.5602      1.00000
     80      -7.4450      1.00000
     81      -7.4288      1.00000
     82      -7.2314      1.00000
     83      -7.1441      1.00000
     84      -6.6788      1.00000
     85      -6.6529      1.00000
     86      -6.5439      1.00000
     87      -6.5202      1.00000
     88      -6.1548      1.00000
     89      -6.1171      1.00000
     90      -5.9984      1.00000
     91      -5.9533      1.00000
     92      -5.9411      1.00000
     93      -5.4878      1.00000
     94      -5.3046      1.00000
     95      -5.1824      1.00000
     96      -5.0490      1.00000
     97      -4.9056      1.00000
     98      -4.5986      1.00000
     99      -4.5751      1.00000
    100      -4.4309      1.00000
    101      -4.2699      1.00000
    102      -4.1455      1.00000
    103      -3.5656      1.00000
    104      -3.3970      1.00000
    105      -2.9781      1.00000
    106      -2.4822      0.00000
    107      -1.8949      0.00000
    108      -1.0212      0.00000
    109      -0.9607      0.00000
    110      -0.9392      0.00000
    111      -0.6596      0.00000
    112      -0.6539      0.00000
    113      -0.5561      0.00000
    114      -0.5211      0.00000
    115       0.4362      0.00000
    116       0.4560      0.00000
    117       0.5450      0.00000
    118       0.8429      0.00000
    119       1.1255      0.00000
    120       1.1506      0.00000
    121       1.1976      0.00000
    122       1.3342      0.00000
    123       1.6459      0.00000
    124       1.7255      0.00000
    125       1.8119      0.00000
    126       1.8646      0.00000
    127       1.9827      0.00000
    128       2.0638      0.00000
    129       2.1027      0.00000
    130       2.2687      0.00000
    131       2.3227      0.00000
    132       2.3516      0.00000
    133       2.5409      0.00000
    134       2.6485      0.00000
    135       2.7612      0.00000
    136       2.8024      0.00000
    137       2.8322      0.00000
    138       2.8497      0.00000
    139       2.8888      0.00000
    140       3.0593      0.00000
    141       3.1081      0.00000
    142       3.1753      0.00000
    143       3.2488      0.00000
    144       3.2970      0.00000
    145       3.4091      0.00000
    146       3.4388      0.00000
    147       3.5205      0.00000
    148       3.6010      0.00000
    149       3.6146      0.00000
    150       3.7798      0.00000
    151       3.8126      0.00000
    152       3.8638      0.00000
    153       3.9235      0.00000
    154       3.9504      0.00000
    155       4.0375      0.00000
    156       4.0618      0.00000
    157       4.1305      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0124      1.00000
      2     -21.8197      1.00000
      3     -21.6705      1.00000
      4     -21.1352      1.00000
      5     -20.7873      1.00000
      6     -20.7403      1.00000
      7     -20.2436      1.00000
      8     -20.1957      1.00000
      9     -20.0074      1.00000
     10     -20.0012      1.00000
     11     -19.7132      1.00000
     12     -19.5973      1.00000
     13     -18.6446      1.00000
     14     -18.5233      1.00000
     15     -18.1075      1.00000
     16     -18.0529      1.00000
     17     -17.8734      1.00000
     18     -17.8651      1.00000
     19     -17.5725      1.00000
     20     -17.5252      1.00000
     21     -17.0014      1.00000
     22     -16.9761      1.00000
     23     -16.8958      1.00000
     24     -16.8647      1.00000
     25     -15.8470      1.00000
     26     -15.6317      1.00000
     27     -15.5930      1.00000
     28     -15.5824      1.00000
     29     -14.9809      1.00000
     30     -14.3057      1.00000
     31     -14.2603      1.00000
     32     -14.0268      1.00000
     33     -13.7131      1.00000
     34     -13.6996      1.00000
     35     -13.5755      1.00000
     36     -13.5384      1.00000
     37     -13.3621      1.00000
     38     -13.3128      1.00000
     39     -13.0960      1.00000
     40     -12.3800      1.00000
     41     -11.9309      1.00000
     42     -11.8715      1.00000
     43     -11.8358      1.00000
     44     -11.7405      1.00000
     45     -11.4144      1.00000
     46     -11.4044      1.00000
     47     -10.8873      1.00000
     48     -10.8661      1.00000
     49     -10.5671      1.00000
     50     -10.4517      1.00000
     51     -10.2804      1.00000
     52      -9.9968      1.00000
     53      -9.9653      1.00000
     54      -9.8881      1.00000
     55      -9.7734      1.00000
     56      -9.7318      1.00000
     57      -9.7190      1.00000
     58      -9.5456      1.00000
     59      -9.5269      1.00000
     60      -9.5098      1.00000
     61      -9.4931      1.00000
     62      -9.1923      1.00000
     63      -9.1261      1.00000
     64      -8.8211      1.00000
     65      -8.7992      1.00000
     66      -8.7374      1.00000
     67      -8.7374      1.00000
     68      -8.6624      1.00000
     69      -8.4502      1.00000
     70      -8.4396      1.00000
     71      -8.3246      1.00000
     72      -8.2960      1.00000
     73      -8.2065      1.00000
     74      -8.1964      1.00000
     75      -8.1221      1.00000
     76      -8.0661      1.00000
     77      -7.8139      1.00000
     78      -7.7882      1.00000
     79      -7.6821      1.00000
     80      -7.5584      1.00000
     81      -7.3225      1.00000
     82      -7.2826      1.00000
     83      -6.7893      1.00000
     84      -6.6507      1.00000
     85      -6.6365      1.00000
     86      -6.5063      1.00000
     87      -6.3178      1.00000
     88      -6.2293      1.00000
     89      -6.2114      1.00000
     90      -6.0563      1.00000
     91      -5.7677      1.00000
     92      -5.5857      1.00000
     93      -5.5136      1.00000
     94      -5.4427      1.00000
     95      -5.2743      1.00000
     96      -4.9679      1.00000
     97      -4.9670      1.00000
     98      -4.9253      1.00000
     99      -4.6167      1.00000
    100      -4.4345      1.00000
    101      -4.2588      1.00000
    102      -4.2302      1.00000
    103      -3.4977      1.00000
    104      -3.4542      1.00000
    105      -2.7879      1.00000
    106      -2.4792      0.00000
    107      -2.1458      0.00000
    108      -0.9353      0.00000
    109      -0.9243      0.00000
    110      -0.8908      0.00000
    111      -0.8866      0.00000
    112      -0.2327      0.00000
    113      -0.2323      0.00000
    114      -0.0617      0.00000
    115      -0.0498      0.00000
    116       0.2370      0.00000
    117       0.2615      0.00000
    118       0.7710      0.00000
    119       0.8806      0.00000
    120       0.9254      0.00000
    121       1.0580      0.00000
    122       1.3480      0.00000
    123       1.6945      0.00000
    124       1.7306      0.00000
    125       1.8356      0.00000
    126       1.9999      0.00000
    127       2.0313      0.00000
    128       2.1482      0.00000
    129       2.1587      0.00000
    130       2.3076      0.00000
    131       2.4247      0.00000
    132       2.4949      0.00000
    133       2.5495      0.00000
    134       2.7833      0.00000
    135       2.8665      0.00000
    136       3.0000      0.00000
    137       3.0434      0.00000
    138       3.0612      0.00000
    139       3.0697      0.00000
    140       3.0927      0.00000
    141       3.0975      0.00000
    142       3.1878      0.00000
    143       3.2505      0.00000
    144       3.3152      0.00000
    145       3.4183      0.00000
    146       3.4657      0.00000
    147       3.4769      0.00000
    148       3.5043      0.00000
    149       3.5578      0.00000
    150       3.5750      0.00000
    151       3.6034      0.00000
    152       3.6492      0.00000
    153       3.7024      0.00000
    154       3.8961      0.00000
    155       3.9899      0.00000
    156       4.0256      0.00000
    157       4.0352      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1795      1.00000
      2     -21.4154      1.00000
      3     -21.2140      1.00000
      4     -21.2140      1.00000
      5     -21.1385      1.00000
      6     -21.1384      1.00000
      7     -21.1215      1.00000
      8     -19.4420      1.00000
      9     -19.4131      1.00000
     10     -19.4131      1.00000
     11     -19.3364      1.00000
     12     -19.3363      1.00000
     13     -19.3108      1.00000
     14     -18.5156      1.00000
     15     -18.5156      1.00000
     16     -18.4879      1.00000
     17     -18.4487      1.00000
     18     -18.4268      1.00000
     19     -18.4268      1.00000
     20     -16.4005      1.00000
     21     -16.4005      1.00000
     22     -16.3156      1.00000
     23     -16.3156      1.00000
     24     -16.2815      1.00000
     25     -16.2671      1.00000
     26     -15.3899      1.00000
     27     -15.3358      1.00000
     28     -15.3358      1.00000
     29     -15.2995      1.00000
     30     -15.2995      1.00000
     31     -15.2675      1.00000
     32     -13.9916      1.00000
     33     -13.9797      1.00000
     34     -13.9797      1.00000
     35     -13.9732      1.00000
     36     -13.9732      1.00000
     37     -13.9730      1.00000
     38     -11.6844      1.00000
     39     -11.6844      1.00000
     40     -11.6113      1.00000
     41     -11.6113      1.00000
     42     -11.6009      1.00000
     43     -11.5676      1.00000
     44     -11.5332      1.00000
     45     -11.5262      1.00000
     46     -11.4671      1.00000
     47     -11.4671      1.00000
     48     -11.4315      1.00000
     49     -11.4315      1.00000
     50     -10.4212      1.00000
     51     -10.1264      1.00000
     52     -10.1264      1.00000
     53     -10.1259      1.00000
     54     -10.1203      1.00000
     55     -10.1062      1.00000
     56     -10.1062      1.00000
     57      -9.5560      1.00000
     58      -9.2448      1.00000
     59      -9.2448      1.00000
     60      -9.0772      1.00000
     61      -9.0772      1.00000
     62      -9.0598      1.00000
     63      -8.9076      1.00000
     64      -8.9076      1.00000
     65      -8.8761      1.00000
     66      -8.8761      1.00000
     67      -8.8467      1.00000
     68      -8.7913      1.00000
     69      -8.7802      1.00000
     70      -8.7802      1.00000
     71      -8.7802      1.00000
     72      -8.7665      1.00000
     73      -8.7665      1.00000
     74      -8.7472      1.00000
     75      -7.4204      1.00000
     76      -7.4204      1.00000
     77      -7.2279      1.00000
     78      -7.2279      1.00000
     79      -7.2039      1.00000
     80      -7.1932      1.00000
     81      -7.1397      1.00000
     82      -7.1397      1.00000
     83      -7.1184      1.00000
     84      -7.0305      1.00000
     85      -7.0305      1.00000
     86      -6.9658      1.00000
     87      -6.3848      1.00000
     88      -6.3848      1.00000
     89      -6.1707      1.00000
     90      -6.1274      1.00000
     91      -6.1082      1.00000
     92      -6.1082      1.00000
     93      -5.7065      1.00000
     94      -5.7065      1.00000
     95      -4.7286      1.00000
     96      -4.7286      1.00000
     97      -4.6602      1.00000
     98      -4.6602      1.00000
     99      -4.4710      1.00000
    100      -4.1262      1.00000
    101      -4.1054      1.00000
    102      -3.8746      1.00000
    103      -3.8746      1.00000
    104      -3.1969      1.00000
    105      -3.1969      1.00000
    106      -2.5106      0.00000
    107      -1.3050      0.00000
    108      -1.3050      0.00000
    109      -1.2996      0.00000
    110      -1.2891      0.00000
    111      -1.2890      0.00000
    112      -1.2745      0.00000
    113       0.4574      0.00000
    114       0.4653      0.00000
    115       0.4962      0.00000
    116       0.4962      0.00000
    117       0.5425      0.00000
    118       0.5425      0.00000
    119       0.8085      0.00000
    120       1.3892      0.00000
    121       1.3892      0.00000
    122       1.4267      0.00000
    123       1.6624      0.00000
    124       1.9186      0.00000
    125       1.9186      0.00000
    126       1.9429      0.00000
    127       2.0940      0.00000
    128       2.1819      0.00000
    129       2.1819      0.00000
    130       2.2452      0.00000
    131       2.2452      0.00000
    132       2.2578      0.00000
    133       2.2961      0.00000
    134       2.5166      0.00000
    135       2.5167      0.00000
    136       2.5475      0.00000
    137       2.7163      0.00000
    138       2.7163      0.00000
    139       2.7538      0.00000
    140       2.8056      0.00000
    141       2.9438      0.00000
    142       2.9439      0.00000
    143       2.9830      0.00000
    144       2.9831      0.00000
    145       2.9862      0.00000
    146       3.0593      0.00000
    147       3.4672      0.00000
    148       3.6243      0.00000
    149       3.6243      0.00000
    150       3.9655      0.00000
    151       3.9655      0.00000
    152       3.9745      0.00000
    153       4.0151      0.00000
    154       4.0151      0.00000
    155       4.0410      0.00000
    156       4.0896      0.00000
    157       4.2829      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1459      1.00000
      2     -21.5890      1.00000
      3     -21.3613      1.00000
      4     -21.3292      1.00000
      5     -21.0218      1.00000
      6     -20.9494      1.00000
      7     -20.7677      1.00000
      8     -19.9189      1.00000
      9     -19.8498      1.00000
     10     -19.3446      1.00000
     11     -19.3371      1.00000
     12     -19.1461      1.00000
     13     -18.8349      1.00000
     14     -18.7982      1.00000
     15     -18.7839      1.00000
     16     -18.7566      1.00000
     17     -18.0894      1.00000
     18     -18.0883      1.00000
     19     -17.7510      1.00000
     20     -16.8377      1.00000
     21     -16.7769      1.00000
     22     -16.6758      1.00000
     23     -16.6584      1.00000
     24     -16.2174      1.00000
     25     -16.1997      1.00000
     26     -15.3570      1.00000
     27     -15.3415      1.00000
     28     -15.0167      1.00000
     29     -14.9720      1.00000
     30     -14.9345      1.00000
     31     -14.8280      1.00000
     32     -14.7973      1.00000
     33     -14.4379      1.00000
     34     -14.4340      1.00000
     35     -13.4702      1.00000
     36     -13.4642      1.00000
     37     -12.9794      1.00000
     38     -12.3715      1.00000
     39     -12.3411      1.00000
     40     -12.2062      1.00000
     41     -12.1760      1.00000
     42     -11.8561      1.00000
     43     -11.8396      1.00000
     44     -11.4792      1.00000
     45     -11.4221      1.00000
     46     -10.9873      1.00000
     47     -10.9700      1.00000
     48     -10.7766      1.00000
     49     -10.7424      1.00000
     50     -10.6657      1.00000
     51     -10.6516      1.00000
     52     -10.3783      1.00000
     53      -9.9076      1.00000
     54      -9.9064      1.00000
     55      -9.8317      1.00000
     56      -9.6997      1.00000
     57      -9.4742      1.00000
     58      -9.4339      1.00000
     59      -9.3823      1.00000
     60      -9.3666      1.00000
     61      -9.3137      1.00000
     62      -9.3032      1.00000
     63      -9.0701      1.00000
     64      -9.0374      1.00000
     65      -9.0045      1.00000
     66      -8.9809      1.00000
     67      -8.8828      1.00000
     68      -8.8476      1.00000
     69      -8.8365      1.00000
     70      -8.6612      1.00000
     71      -8.6112      1.00000
     72      -8.3637      1.00000
     73      -8.3279      1.00000
     74      -7.8635      1.00000
     75      -7.8134      1.00000
     76      -7.6866      1.00000
     77      -7.5974      1.00000
     78      -7.5208      1.00000
     79      -7.4842      1.00000
     80      -7.2256      1.00000
     81      -7.0910      1.00000
     82      -7.0620      1.00000
     83      -7.0520      1.00000
     84      -6.9382      1.00000
     85      -6.7581      1.00000
     86      -6.6310      1.00000
     87      -6.5707      1.00000
     88      -6.4644      1.00000
     89      -6.4004      1.00000
     90      -5.8875      1.00000
     91      -5.8687      1.00000
     92      -5.8454      1.00000
     93      -5.7880      1.00000
     94      -5.5842      1.00000
     95      -4.9480      1.00000
     96      -4.9464      1.00000
     97      -4.5928      1.00000
     98      -4.5631      1.00000
     99      -4.4533      1.00000
    100      -4.4132      1.00000
    101      -4.2350      1.00000
    102      -3.9611      1.00000
    103      -3.7030      1.00000
    104      -3.2906      1.00000
    105      -3.1445      1.00000
    106      -2.4911      0.00000
    107      -1.4820      0.00000
    108      -1.4508      0.00000
    109      -1.0551      0.00000
    110      -1.0484      0.00000
    111      -1.0116      0.00000
    112      -1.0051      0.00000
    113      -0.3356      0.00000
    114       0.0273      0.00000
    115       0.0623      0.00000
    116       0.8186      0.00000
    117       0.9448      0.00000
    118       0.9877      0.00000
    119       1.2528      0.00000
    120       1.2622      0.00000
    121       1.3398      0.00000
    122       1.4535      0.00000
    123       1.4635      0.00000
    124       1.5549      0.00000
    125       1.7000      0.00000
    126       1.7608      0.00000
    127       2.0235      0.00000
    128       2.0425      0.00000
    129       2.1132      0.00000
    130       2.1217      0.00000
    131       2.3704      0.00000
    132       2.4109      0.00000
    133       2.4114      0.00000
    134       2.4479      0.00000
    135       2.6049      0.00000
    136       2.7392      0.00000
    137       2.7540      0.00000
    138       2.8319      0.00000
    139       2.9167      0.00000
    140       2.9365      0.00000
    141       3.0049      0.00000
    142       3.0863      0.00000
    143       3.1627      0.00000
    144       3.2112      0.00000
    145       3.2698      0.00000
    146       3.2786      0.00000
    147       3.4819      0.00000
    148       3.4929      0.00000
    149       3.5297      0.00000
    150       3.6714      0.00000
    151       3.7260      0.00000
    152       3.8101      0.00000
    153       3.9888      0.00000
    154       4.0205      0.00000
    155       4.1343      0.00000
    156       4.1424      0.00000
    157       4.2710      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0576      1.00000
      2     -21.8023      1.00000
      3     -21.4482      1.00000
      4     -21.4023      1.00000
      5     -20.7292      1.00000
      6     -20.6556      1.00000
      7     -20.3558      1.00000
      8     -20.3000      1.00000
      9     -20.2868      1.00000
     10     -19.7577      1.00000
     11     -19.2505      1.00000
     12     -19.2346      1.00000
     13     -19.0276      1.00000
     14     -19.0236      1.00000
     15     -18.2067      1.00000
     16     -18.1346      1.00000
     17     -17.6533      1.00000
     18     -17.6490      1.00000
     19     -17.5241      1.00000
     20     -17.4544      1.00000
     21     -17.1689      1.00000
     22     -17.1588      1.00000
     23     -17.0735      1.00000
     24     -16.2142      1.00000
     25     -16.1964      1.00000
     26     -15.7043      1.00000
     27     -15.1583      1.00000
     28     -15.1456      1.00000
     29     -14.8358      1.00000
     30     -14.8286      1.00000
     31     -14.6141      1.00000
     32     -14.5759      1.00000
     33     -14.0417      1.00000
     34     -13.9900      1.00000
     35     -13.1923      1.00000
     36     -13.1463      1.00000
     37     -12.9278      1.00000
     38     -12.9142      1.00000
     39     -12.7310      1.00000
     40     -12.7032      1.00000
     41     -12.3565      1.00000
     42     -12.3476      1.00000
     43     -11.9435      1.00000
     44     -11.3436      1.00000
     45     -11.2826      1.00000
     46     -11.0484      1.00000
     47     -11.0275      1.00000
     48     -10.8852      1.00000
     49     -10.4297      1.00000
     50     -10.3957      1.00000
     51     -10.3123      1.00000
     52     -10.0931      1.00000
     53     -10.0638      1.00000
     54      -9.8953      1.00000
     55      -9.8876      1.00000
     56      -9.8452      1.00000
     57      -9.5377      1.00000
     58      -9.5343      1.00000
     59      -9.4871      1.00000
     60      -9.4206      1.00000
     61      -9.4178      1.00000
     62      -9.4002      1.00000
     63      -9.1044      1.00000
     64      -9.0878      1.00000
     65      -9.0518      1.00000
     66      -8.7626      1.00000
     67      -8.6943      1.00000
     68      -8.6551      1.00000
     69      -8.5571      1.00000
     70      -8.3282      1.00000
     71      -8.3077      1.00000
     72      -8.1385      1.00000
     73      -8.1358      1.00000
     74      -8.0947      1.00000
     75      -8.0706      1.00000
     76      -7.9905      1.00000
     77      -7.9721      1.00000
     78      -7.9630      1.00000
     79      -7.5469      1.00000
     80      -7.2322      1.00000
     81      -7.1680      1.00000
     82      -7.0533      1.00000
     83      -6.9606      1.00000
     84      -6.9570      1.00000
     85      -6.7342      1.00000
     86      -6.7132      1.00000
     87      -6.3628      1.00000
     88      -6.3069      1.00000
     89      -6.1421      1.00000
     90      -6.0141      1.00000
     91      -5.8264      1.00000
     92      -5.5447      1.00000
     93      -5.4921      1.00000
     94      -5.3189      1.00000
     95      -5.2547      1.00000
     96      -5.0605      1.00000
     97      -4.9551      1.00000
     98      -4.9231      1.00000
     99      -4.5224      1.00000
    100      -4.4231      1.00000
    101      -4.2547      1.00000
    102      -4.0612      1.00000
    103      -3.5442      1.00000
    104      -3.4090      1.00000
    105      -3.0758      1.00000
    106      -2.4753      0.00000
    107      -1.5800      0.00000
    108      -1.5360      0.00000
    109      -0.8542      0.00000
    110      -0.7524      0.00000
    111      -0.7331      0.00000
    112      -0.3945      0.00000
    113      -0.3606      0.00000
    114      -0.3527      0.00000
    115      -0.3346      0.00000
    116       0.4430      0.00000
    117       0.4806      0.00000
    118       0.8520      0.00000
    119       1.1852      0.00000
    120       1.2959      0.00000
    121       1.3979      0.00000
    122       1.4474      0.00000
    123       1.5510      0.00000
    124       1.7463      0.00000
    125       1.8173      0.00000
    126       1.8416      0.00000
    127       1.8432      0.00000
    128       1.9864      0.00000
    129       2.1200      0.00000
    130       2.1779      0.00000
    131       2.2881      0.00000
    132       2.4720      0.00000
    133       2.5137      0.00000
    134       2.5805      0.00000
    135       2.6554      0.00000
    136       2.6828      0.00000
    137       2.8131      0.00000
    138       2.9590      0.00000
    139       2.9745      0.00000
    140       3.0909      0.00000
    141       3.1542      0.00000
    142       3.3037      0.00000
    143       3.3229      0.00000
    144       3.4778      0.00000
    145       3.5241      0.00000
    146       3.5675      0.00000
    147       3.6048      0.00000
    148       3.6314      0.00000
    149       3.6940      0.00000
    150       3.7053      0.00000
    151       3.7958      0.00000
    152       3.8054      0.00000
    153       3.8831      0.00000
    154       3.8893      0.00000
    155       3.9295      0.00000
    156       3.9945      0.00000
    157       4.0092      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0831      1.00000
      2     -21.7158      1.00000
      3     -21.5956      1.00000
      4     -21.1214      1.00000
      5     -21.0717      1.00000
      6     -20.5872      1.00000
      7     -20.4765      1.00000
      8     -20.3601      1.00000
      9     -19.8117      1.00000
     10     -19.8116      1.00000
     11     -19.4484      1.00000
     12     -19.4101      1.00000
     13     -18.7386      1.00000
     14     -18.7352      1.00000
     15     -18.3828      1.00000
     16     -18.3404      1.00000
     17     -18.1990      1.00000
     18     -17.4403      1.00000
     19     -17.3639      1.00000
     20     -17.3558      1.00000
     21     -17.2877      1.00000
     22     -16.8935      1.00000
     23     -16.8311      1.00000
     24     -16.6918      1.00000
     25     -15.7507      1.00000
     26     -15.6624      1.00000
     27     -15.3291      1.00000
     28     -15.3192      1.00000
     29     -15.0274      1.00000
     30     -14.6188      1.00000
     31     -14.5687      1.00000
     32     -14.3332      1.00000
     33     -14.2617      1.00000
     34     -13.9048      1.00000
     35     -13.9007      1.00000
     36     -12.9014      1.00000
     37     -12.8761      1.00000
     38     -12.7512      1.00000
     39     -12.7478      1.00000
     40     -12.4583      1.00000
     41     -12.4450      1.00000
     42     -12.0939      1.00000
     43     -12.0466      1.00000
     44     -11.3751      1.00000
     45     -11.3748      1.00000
     46     -11.3085      1.00000
     47     -10.7032      1.00000
     48     -10.6692      1.00000
     49     -10.3939      1.00000
     50     -10.3461      1.00000
     51     -10.3270      1.00000
     52     -10.2504      1.00000
     53     -10.2320      1.00000
     54     -10.1838      1.00000
     55     -10.1122      1.00000
     56      -9.8225      1.00000
     57      -9.6304      1.00000
     58      -9.3893      1.00000
     59      -9.2797      1.00000
     60      -9.1836      1.00000
     61      -9.1602      1.00000
     62      -9.1427      1.00000
     63      -9.1083      1.00000
     64      -9.0956      1.00000
     65      -9.0374      1.00000
     66      -8.9282      1.00000
     67      -8.8788      1.00000
     68      -8.8697      1.00000
     69      -8.6009      1.00000
     70      -8.5861      1.00000
     71      -8.5158      1.00000
     72      -8.3206      1.00000
     73      -8.2614      1.00000
     74      -7.9405      1.00000
     75      -7.9182      1.00000
     76      -7.6993      1.00000
     77      -7.6358      1.00000
     78      -7.6056      1.00000
     79      -7.5602      1.00000
     80      -7.4450      1.00000
     81      -7.4288      1.00000
     82      -7.2314      1.00000
     83      -7.1441      1.00000
     84      -6.6788      1.00000
     85      -6.6529      1.00000
     86      -6.5439      1.00000
     87      -6.5202      1.00000
     88      -6.1548      1.00000
     89      -6.1171      1.00000
     90      -5.9984      1.00000
     91      -5.9533      1.00000
     92      -5.9411      1.00000
     93      -5.4878      1.00000
     94      -5.3046      1.00000
     95      -5.1824      1.00000
     96      -5.0490      1.00000
     97      -4.9056      1.00000
     98      -4.5986      1.00000
     99      -4.5751      1.00000
    100      -4.4309      1.00000
    101      -4.2699      1.00000
    102      -4.1455      1.00000
    103      -3.5656      1.00000
    104      -3.3970      1.00000
    105      -2.9781      1.00000
    106      -2.4822      0.00000
    107      -1.8949      0.00000
    108      -1.0212      0.00000
    109      -0.9607      0.00000
    110      -0.9392      0.00000
    111      -0.6596      0.00000
    112      -0.6539      0.00000
    113      -0.5561      0.00000
    114      -0.5211      0.00000
    115       0.4362      0.00000
    116       0.4560      0.00000
    117       0.5450      0.00000
    118       0.8431      0.00000
    119       1.1256      0.00000
    120       1.1506      0.00000
    121       1.1977      0.00000
    122       1.3343      0.00000
    123       1.6464      0.00000
    124       1.7257      0.00000
    125       1.8110      0.00000
    126       1.8642      0.00000
    127       1.9827      0.00000
    128       2.0638      0.00000
    129       2.1031      0.00000
    130       2.2680      0.00000
    131       2.3228      0.00000
    132       2.3501      0.00000
    133       2.5404      0.00000
    134       2.6487      0.00000
    135       2.7614      0.00000
    136       2.8019      0.00000
    137       2.8322      0.00000
    138       2.8500      0.00000
    139       2.8888      0.00000
    140       3.0587      0.00000
    141       3.1070      0.00000
    142       3.1742      0.00000
    143       3.2485      0.00000
    144       3.2964      0.00000
    145       3.4092      0.00000
    146       3.4387      0.00000
    147       3.5205      0.00000
    148       3.6008      0.00000
    149       3.6150      0.00000
    150       3.7798      0.00000
    151       3.8128      0.00000
    152       3.8629      0.00000
    153       3.9221      0.00000
    154       3.9508      0.00000
    155       4.0366      0.00000
    156       4.0621      0.00000
    157       4.1310      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0124      1.00000
      2     -21.8197      1.00000
      3     -21.6705      1.00000
      4     -21.1352      1.00000
      5     -20.7873      1.00000
      6     -20.7403      1.00000
      7     -20.2436      1.00000
      8     -20.1957      1.00000
      9     -20.0074      1.00000
     10     -20.0012      1.00000
     11     -19.7132      1.00000
     12     -19.5973      1.00000
     13     -18.6446      1.00000
     14     -18.5233      1.00000
     15     -18.1075      1.00000
     16     -18.0529      1.00000
     17     -17.8734      1.00000
     18     -17.8651      1.00000
     19     -17.5725      1.00000
     20     -17.5252      1.00000
     21     -17.0014      1.00000
     22     -16.9761      1.00000
     23     -16.8958      1.00000
     24     -16.8647      1.00000
     25     -15.8470      1.00000
     26     -15.6317      1.00000
     27     -15.5930      1.00000
     28     -15.5824      1.00000
     29     -14.9809      1.00000
     30     -14.3057      1.00000
     31     -14.2603      1.00000
     32     -14.0268      1.00000
     33     -13.7131      1.00000
     34     -13.6996      1.00000
     35     -13.5755      1.00000
     36     -13.5384      1.00000
     37     -13.3621      1.00000
     38     -13.3128      1.00000
     39     -13.0960      1.00000
     40     -12.3800      1.00000
     41     -11.9309      1.00000
     42     -11.8715      1.00000
     43     -11.8358      1.00000
     44     -11.7405      1.00000
     45     -11.4144      1.00000
     46     -11.4044      1.00000
     47     -10.8873      1.00000
     48     -10.8661      1.00000
     49     -10.5671      1.00000
     50     -10.4517      1.00000
     51     -10.2804      1.00000
     52      -9.9968      1.00000
     53      -9.9653      1.00000
     54      -9.8881      1.00000
     55      -9.7734      1.00000
     56      -9.7318      1.00000
     57      -9.7190      1.00000
     58      -9.5456      1.00000
     59      -9.5269      1.00000
     60      -9.5098      1.00000
     61      -9.4931      1.00000
     62      -9.1923      1.00000
     63      -9.1261      1.00000
     64      -8.8211      1.00000
     65      -8.7992      1.00000
     66      -8.7374      1.00000
     67      -8.7374      1.00000
     68      -8.6624      1.00000
     69      -8.4502      1.00000
     70      -8.4396      1.00000
     71      -8.3246      1.00000
     72      -8.2960      1.00000
     73      -8.2065      1.00000
     74      -8.1964      1.00000
     75      -8.1221      1.00000
     76      -8.0661      1.00000
     77      -7.8139      1.00000
     78      -7.7882      1.00000
     79      -7.6821      1.00000
     80      -7.5584      1.00000
     81      -7.3225      1.00000
     82      -7.2826      1.00000
     83      -6.7893      1.00000
     84      -6.6507      1.00000
     85      -6.6365      1.00000
     86      -6.5063      1.00000
     87      -6.3178      1.00000
     88      -6.2293      1.00000
     89      -6.2114      1.00000
     90      -6.0563      1.00000
     91      -5.7677      1.00000
     92      -5.5857      1.00000
     93      -5.5136      1.00000
     94      -5.4427      1.00000
     95      -5.2743      1.00000
     96      -4.9679      1.00000
     97      -4.9670      1.00000
     98      -4.9253      1.00000
     99      -4.6167      1.00000
    100      -4.4345      1.00000
    101      -4.2588      1.00000
    102      -4.2302      1.00000
    103      -3.4977      1.00000
    104      -3.4542      1.00000
    105      -2.7879      1.00000
    106      -2.4792      0.00000
    107      -2.1458      0.00000
    108      -0.9353      0.00000
    109      -0.9243      0.00000
    110      -0.8908      0.00000
    111      -0.8866      0.00000
    112      -0.2327      0.00000
    113      -0.2323      0.00000
    114      -0.0617      0.00000
    115      -0.0498      0.00000
    116       0.2370      0.00000
    117       0.2615      0.00000
    118       0.7710      0.00000
    119       0.8806      0.00000
    120       0.9256      0.00000
    121       1.0582      0.00000
    122       1.3481      0.00000
    123       1.6947      0.00000
    124       1.7309      0.00000
    125       1.8359      0.00000
    126       1.9991      0.00000
    127       2.0300      0.00000
    128       2.1483      0.00000
    129       2.1585      0.00000
    130       2.3063      0.00000
    131       2.4247      0.00000
    132       2.4949      0.00000
    133       2.5495      0.00000
    134       2.7833      0.00000
    135       2.8665      0.00000
    136       2.9999      0.00000
    137       3.0428      0.00000
    138       3.0610      0.00000
    139       3.0697      0.00000
    140       3.0917      0.00000
    141       3.0973      0.00000
    142       3.1875      0.00000
    143       3.2509      0.00000
    144       3.3147      0.00000
    145       3.4185      0.00000
    146       3.4659      0.00000
    147       3.4769      0.00000
    148       3.5044      0.00000
    149       3.5576      0.00000
    150       3.5746      0.00000
    151       3.6019      0.00000
    152       3.6486      0.00000
    153       3.7023      0.00000
    154       3.8960      0.00000
    155       3.9902      0.00000
    156       4.0253      0.00000
    157       4.0355      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8263   -2.8451   -2.2087    2.8793   -0.6638   16.9853    0.1614    0.1495    0.2221   -0.3667
x    -3.1637    0.1310   -0.1153    0.0275    0.0268   -2.9491   -0.0452   -0.0197    0.0226   -0.0090
x    -0.0957   -0.0038   -0.0001   -0.0008    0.0025   -0.0239    0.0007   -0.0004    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8263    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0013    0.0008    0.0001   -0.0957   -0.0183    0.0605   -0.0358
y     0.0933   -3.1637   -0.4058    0.0499   -1.2986   -0.4618
z   201.8263    1.1537    0.0661    0.0375    0.0138    0.0803   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1109   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1301
z    -0.2745    0.0096    0.0326    0.0845   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5015   -3.7700    5.7100   -1.8882   16.9637    1.7922   -0.4584   -0.2016    0.1698
x    -2.7700    0.0359   -0.0380    0.0161    0.0216   -2.2380   -0.0336   -0.0158    0.0230   -0.0104
x    -0.0861   -0.0034   -0.0001   -0.0007    0.0022   -0.0358    0.0011   -0.0005    0.0001    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0001    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8062    6.8881   -4.6195    2.5269   16.9637    0.5538   -0.0958   -0.0421    0.0525
y    -2.7700   -0.0480    0.0307   -0.0293    0.0422   -2.2380   -0.0658    0.0289   -0.0186    0.0139
y    -0.0861   -0.0010    0.0000   -0.0001    0.0007   -0.0358   -0.0014    0.0004   -0.0003    0.0004
y    -0.0059    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2991  192.5053 -174.8410  155.8468 -137.9266  121.8405 -107.1417   93.0411  -79.1124
z    65.5305  -52.8809   41.7850  -32.5956   25.2979  -19.6012   15.1176  -11.5157    8.5862   -6.2244
z     4.3721   -2.9675    1.9279   -1.1620    0.5919   -0.1671   -0.1386    0.3396   -0.4519    0.4984
z    -0.5043    0.4906   -0.4688    0.4412   -0.4057    0.3613   -0.3104    0.2589   -0.2121    0.1737
z    -0.1436    0.1198   -0.1000    0.0829   -0.0684    0.0567   -0.0478    0.0411   -0.0355    0.0304
z    -0.0257    0.0215   -0.0180    0.0152   -0.0128    0.0105   -0.0082    0.0062   -0.0045    0.0032
z    -0.0022    0.0014   -0.0006    0.0000    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0001    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.973   0.000   0.000   0.000   0.000   0.198   0.000   0.000
  0.000 -11.001   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.018   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -11.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.973   0.000   0.000   0.000
  0.198   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.198   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.973   0.000   0.000   0.000   0.000   0.198   0.000   0.000
  0.000 -11.001   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.018   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -11.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.973   0.000   0.000   0.000
  0.198   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.198   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.828   0.000  -0.002   0.000   0.013   0.179   0.000   0.001   0.000  -0.006  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.896   0.000  -0.031   0.000   0.000   0.125   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.898   0.000  -0.001   0.001   0.000   0.215   0.000   0.000  -0.247   0.037   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.133   0.000   0.000   0.000  -0.012   0.000   0.078   0.000
  0.013   0.000  -0.001   0.000   1.821  -0.006   0.000   0.000   0.000   0.182  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.179   0.000   0.001   0.000  -0.006   0.071   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.125   0.000   0.015   0.000   0.000   0.353   0.000  -0.007   0.000   0.000   0.000  -0.149   0.000   0.006   0.009
  0.001   0.000   0.215   0.000   0.000   0.000   0.000   0.158   0.000   0.000   0.133  -0.145   0.000  -0.084   0.000   0.000
  0.000   0.015   0.000   0.133   0.000   0.000  -0.007   0.000   0.349   0.000   0.000   0.000   0.006   0.000  -0.146   0.000
 -0.006   0.000   0.000   0.000   0.182   0.002   0.000   0.000   0.000   0.070   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.247   0.000  -0.005   0.002   0.000   0.133   0.000   0.002   0.481  -0.285   0.000  -0.151   0.000   0.000
 -0.001   0.000   0.037   0.000   0.000   0.000   0.000  -0.145   0.000   0.000  -0.285   0.240   0.000   0.121   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.149   0.000   0.006   0.000   0.000   0.000   0.078   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.084   0.000   0.000  -0.151   0.121   0.000   0.065   0.000   0.000
  0.000  -0.012   0.000   0.078   0.000   0.000   0.006   0.000  -0.146   0.000   0.000   0.000  -0.004   0.000   0.076   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.246   0.157   8.251   8.654
  2        0.863   1.782   0.000   2.646
  3        0.863   1.781   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.781   0.000   2.644
  7        0.863   1.781   0.000   2.645
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.617
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.645
 12        0.863   1.781   0.000   2.644
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.621
 15        0.859   1.761   0.000   2.620
 16        0.863   1.782   0.000   2.644
 17        0.863   1.781   0.000   2.644
 18        0.863   1.782   0.000   2.645
 19        0.863   1.784   0.000   2.647
 20        0.862   1.788   0.000   2.650
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.646
 23        0.863   1.778   0.000   2.640
 24        0.863   1.783   0.000   2.646
 25        0.863   1.782   0.000   2.646
 26        0.863   1.783   0.000   2.646
 27        0.863   1.784   0.000   2.647
 28        0.862   1.788   0.000   2.650
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.645
 31        0.863   1.781   0.000   2.644
 32        0.863   1.782   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.621
 35        0.863   1.782   0.000   2.645
 36        0.863   1.781   0.000   2.644
 37        0.863   1.781   0.000   2.645
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.617
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.645
 42        0.863   1.781   0.000   2.644
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.781   0.000   2.643
 46        0.863   1.782   0.000   2.646
 47        0.863   1.783   0.000   2.646
 48        0.863   1.782   0.000   2.646
 49        0.863   1.783   0.000   2.646
 50        0.863   1.778   0.000   2.640
 51        0.863   1.783   0.000   2.646
------------------------------------------------
tot       43.365  89.146   8.251 140.763
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.15: CPU time   19.44
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  269.64: CPU time   68.07
    STRESS:  VPU time  810.43: CPU time  205.82
    FORCOR:  VPU time    7.43: CPU time    7.43
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.14: CPU time    0.13
 d Force = 0.7142710E-04[-0.962E-04, 0.239E-03]  d Energy = 0.1739305E-03-0.103E-03
 d Force =-0.1951657E+01[-0.195E+01,-0.195E+01]  d Ewald  =-0.1076987E+02 0.882E+01


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458766 eV

  energy  without entropy=     -462.458766  energy(sigma->0) =     -462.458766
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40851.67  40851.67 -47694.55      0.00      0.00      0.00
  Hartree  40308.79  40308.79 -39684.77      0.00      0.00      0.00
  E(xc)     -773.48   -773.48   -801.55      0.00      0.00      0.00
  Local   -83431.37 -83431.37  84699.96      0.00      0.00      0.00
  n-local   -221.19   -221.02   -215.14     -0.13      0.00      0.00
  augment     20.48     20.48     22.32      0.00      0.00      0.00
  Kinetic   3150.03   3153.52   3581.14     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.58     -0.58      0.07      0.00      0.00      0.00
  in kB       -0.35     -0.35      0.04      0.00      0.00      0.00
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.361596530  0.000001550  0.000000000     0.080895694  0.046705207  0.000000000
    -6.180803572 10.705452904  0.000000000    -0.000000012  0.093410334  0.000000000
     0.000000000  0.000000000 19.934499039     0.000000000  0.000000000  0.050164290

  length of vectors
    12.361596530 12.361595960 19.934499039     0.093410329  0.093410334  0.050164290


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.620E-06 0.373E-06 -.109E+04   0.320E-05 -.175E-04 0.109E+04   -.132E-22 0.529E-22 0.170E+00   -.135E-08 0.878E-09 -.359E-01
   0.102E+01 0.881E+01 0.119E+02   -.104E+01 -.887E+01 -.119E+02   0.458E-02 0.615E-01 0.179E-02   0.387E-02 0.145E-02 -.599E-03
   0.125E+02 0.154E+02 0.179E+02   -.125E+02 -.155E+02 -.178E+02   0.462E-01 0.149E+00 -.302E-01   -.220E-02 0.895E-02 -.257E-02
   0.196E+02 0.311E+01 0.179E+02   -.197E+02 -.308E+01 -.178E+02   0.152E+00 -.346E-01 -.302E-01   0.665E-02 -.638E-02 -.257E-02
   0.814E+01 -.352E+01 0.119E+02   -.820E+01 0.354E+01 -.119E+02   0.556E-01 -.268E-01 0.179E-02   0.319E-02 0.262E-02 -.593E-03
   -.232E-04 0.414E-04 0.955E+01   0.111E-03 -.651E-04 -.956E+01   0.217E-18 0.867E-18 0.156E-01   -.119E-07 -.502E-05 -.252E-02
   -.102E+01 0.881E+01 0.119E+02   0.104E+01 -.887E+01 -.119E+02   -.458E-02 0.615E-01 0.179E-02   -.387E-02 0.145E-02 -.599E-03
   -.441E-04 0.322E+02 0.273E+02   0.108E-03 -.329E+02 -.275E+02   -.341E-06 0.688E+00 0.197E+00   -.535E-09 -.411E-02 -.817E-02
   0.428E+02 0.247E+02 0.680E+02   -.439E+02 -.254E+02 -.699E+02   0.110E+01 0.637E+00 0.187E+01   -.919E-02 -.530E-02 -.214E-01
   0.279E+02 -.161E+02 0.273E+02   -.285E+02 0.165E+02 -.275E+02   0.595E+00 -.344E+00 0.197E+00   -.357E-02 0.205E-02 -.816E-02
   0.712E+01 -.529E+01 0.119E+02   -.716E+01 0.533E+01 -.119E+02   0.510E-01 -.347E-01 0.179E-02   -.679E-03 -.408E-02 -.598E-03
   -.828E+00 -.478E+00 0.110E+02   0.810E+00 0.467E+00 -.110E+02   0.228E-01 0.131E-01 0.570E-02   0.587E-02 0.339E-02 -.389E-03
   -.125E+02 0.154E+02 0.179E+02   0.125E+02 -.155E+02 -.178E+02   -.462E-01 0.149E+00 -.302E-01   0.220E-02 0.895E-02 -.257E-02
   -.428E+02 0.247E+02 0.680E+02   0.439E+02 -.254E+02 -.699E+02   -.110E+01 0.637E+00 0.187E+01   0.919E-02 -.530E-02 -.214E-01
   0.936E-05 -.495E+02 0.680E+02   0.613E-04 0.507E+02 -.699E+02   0.631E-06 -.127E+01 0.187E+01   -.183E-06 0.106E-01 -.214E-01
   0.709E+01 -.185E+02 0.179E+02   -.719E+01 0.186E+02 -.178E+02   0.106E+00 -.115E+00 -.302E-01   0.885E-02 -.257E-02 -.258E-02
   -.774E-04 -.548E+01 0.102E+02   0.122E-04 0.550E+01 -.102E+02   0.884E-08 -.178E-01 -.917E-02   -.251E-06 0.469E-02 -.177E-02
   -.474E+01 0.274E+01 0.102E+02   0.476E+01 -.275E+01 -.102E+02   -.154E-01 0.892E-02 -.917E-02   0.406E-02 -.234E-02 -.177E-02
   -.196E+02 0.311E+01 0.179E+02   0.197E+02 -.308E+01 -.178E+02   -.152E+00 -.346E-01 -.302E-01   -.665E-02 -.638E-02 -.257E-02
   -.279E+02 -.161E+02 0.273E+02   0.285E+02 0.165E+02 -.275E+02   -.595E+00 -.344E+00 0.197E+00   0.357E-02 0.205E-02 -.816E-02
   -.709E+01 -.185E+02 0.179E+02   0.719E+01 0.186E+02 -.178E+02   -.106E+00 -.115E+00 -.302E-01   -.885E-02 -.257E-02 -.258E-02
   0.828E+00 -.478E+00 0.110E+02   -.809E+00 0.467E+00 -.110E+02   -.228E-01 0.131E-01 0.570E-02   -.588E-02 0.339E-02 -.389E-03
   0.474E+01 0.274E+01 0.102E+02   -.476E+01 -.275E+01 -.102E+02   0.154E-01 0.892E-02 -.917E-02   -.406E-02 -.234E-02 -.177E-02
   -.497E-04 0.956E+00 0.110E+02   0.821E-04 -.935E+00 -.110E+02   0.130E-07 -.263E-01 0.570E-02   0.356E-06 -.678E-02 -.382E-03
   -.814E+01 -.352E+01 0.119E+02   0.820E+01 0.354E+01 -.119E+02   -.556E-01 -.268E-01 0.179E-02   -.319E-02 0.262E-02 -.593E-03
   -.712E+01 -.529E+01 0.119E+02   0.716E+01 0.533E+01 -.119E+02   -.510E-01 -.347E-01 0.179E-02   0.679E-03 -.408E-02 -.598E-03
   0.709E+01 0.185E+02 0.179E+02   -.719E+01 -.186E+02 -.178E+02   0.106E+00 0.115E+00 -.302E-01   0.885E-02 0.257E-02 -.258E-02
   0.279E+02 0.161E+02 0.273E+02   -.285E+02 -.165E+02 -.275E+02   0.595E+00 0.344E+00 0.197E+00   -.357E-02 -.205E-02 -.816E-02
   0.196E+02 -.311E+01 0.179E+02   -.197E+02 0.308E+01 -.178E+02   0.152E+00 0.346E-01 -.302E-01   0.665E-02 0.638E-02 -.257E-02
   0.474E+01 -.274E+01 0.102E+02   -.476E+01 0.275E+01 -.102E+02   0.154E-01 -.892E-02 -.917E-02   -.406E-02 0.234E-02 -.177E-02
   0.273E-04 0.548E+01 0.102E+02   -.530E-04 -.550E+01 -.102E+02   -.884E-08 0.178E-01 -.917E-02   0.247E-06 -.469E-02 -.177E-02
   -.709E+01 0.185E+02 0.179E+02   0.719E+01 -.186E+02 -.178E+02   -.106E+00 0.115E+00 -.302E-01   -.885E-02 0.257E-02 -.258E-02
   -.145E-04 0.495E+02 0.680E+02   -.698E-04 -.507E+02 -.699E+02   -.631E-06 0.127E+01 0.187E+01   0.181E-06 -.106E-01 -.214E-01
   0.428E+02 -.247E+02 0.680E+02   -.439E+02 0.254E+02 -.699E+02   0.110E+01 -.637E+00 0.187E+01   -.919E-02 0.530E-02 -.214E-01
   0.125E+02 -.154E+02 0.179E+02   -.125E+02 0.155E+02 -.178E+02   0.462E-01 -.149E+00 -.302E-01   -.220E-02 -.895E-02 -.257E-02
   0.828E+00 0.478E+00 0.110E+02   -.810E+00 -.467E+00 -.110E+02   -.228E-01 -.131E-01 0.570E-02   -.587E-02 -.339E-02 -.389E-03
   -.712E+01 0.529E+01 0.119E+02   0.716E+01 -.533E+01 -.119E+02   -.510E-01 0.347E-01 0.179E-02   0.679E-03 0.408E-02 -.598E-03
   -.279E+02 0.161E+02 0.273E+02   0.285E+02 -.165E+02 -.275E+02   -.595E+00 0.344E+00 0.197E+00   0.357E-02 -.205E-02 -.816E-02
   -.428E+02 -.247E+02 0.680E+02   0.439E+02 0.254E+02 -.699E+02   -.110E+01 -.637E+00 0.187E+01   0.919E-02 0.530E-02 -.214E-01
   0.740E-04 -.322E+02 0.273E+02   -.490E-04 0.329E+02 -.275E+02   0.341E-06 -.688E+00 0.197E+00   -.228E-08 0.411E-02 -.817E-02
   0.102E+01 -.881E+01 0.119E+02   -.104E+01 0.887E+01 -.119E+02   0.458E-02 -.615E-01 0.179E-02   0.387E-02 -.145E-02 -.599E-03
   0.659E-05 -.974E-05 0.955E+01   -.120E-03 0.375E-04 -.956E+01   -.217E-18 -.434E-18 0.156E-01   0.566E-08 0.503E-05 -.252E-02
   -.814E+01 0.352E+01 0.119E+02   0.820E+01 -.354E+01 -.119E+02   -.556E-01 0.268E-01 0.179E-02   -.319E-02 -.262E-02 -.593E-03
   -.196E+02 -.311E+01 0.179E+02   0.197E+02 0.308E+01 -.178E+02   -.152E+00 0.346E-01 -.302E-01   -.665E-02 0.638E-02 -.257E-02
   -.125E+02 -.154E+02 0.179E+02   0.125E+02 0.155E+02 -.178E+02   -.462E-01 -.149E+00 -.302E-01   0.220E-02 -.895E-02 -.257E-02
   -.102E+01 -.881E+01 0.119E+02   0.104E+01 0.887E+01 -.119E+02   -.458E-02 -.615E-01 0.179E-02   -.387E-02 -.145E-02 -.599E-03
   0.712E+01 0.529E+01 0.119E+02   -.716E+01 -.533E+01 -.119E+02   0.510E-01 0.347E-01 0.179E-02   -.679E-03 0.408E-02 -.598E-03
   0.814E+01 0.352E+01 0.119E+02   -.820E+01 -.354E+01 -.119E+02   0.556E-01 0.268E-01 0.179E-02   0.319E-02 -.262E-02 -.593E-03
   0.484E-04 -.956E+00 0.110E+02   -.825E-04 0.935E+00 -.110E+02   -.130E-07 0.263E-01 0.570E-02   -.357E-06 0.678E-02 -.382E-03
   -.474E+01 -.274E+01 0.102E+02   0.476E+01 0.275E+01 -.102E+02   -.154E-01 -.892E-02 -.917E-02   0.406E-02 0.234E-02 -.177E-02
   -.828E+00 0.478E+00 0.110E+02   0.809E+00 -.467E+00 -.110E+02   0.228E-01 -.131E-01 0.570E-02   0.588E-02 -.339E-02 -.389E-03
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.120E+02   -.284E-12 0.406E-13 -.499E-12   0.271E-15 0.220E-15 0.123E+02   -.619E-08 -.160E-07 -.269E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23616      4.99588     11.93608         0.000000      0.000000      0.024313
      6.18012     10.70306      9.95690        -0.003869      0.004088     -0.004229
     11.12229      2.13613      9.96511        -0.004738      0.008569     -0.000960
      9.88341      4.28194      9.96511         0.005052     -0.008388     -0.000960
      8.65070      6.42389      9.95690         0.001606     -0.005394     -0.004229
      7.41695      8.56436      9.95466         0.000000      0.000000      0.001422
     -3.70781     10.70306      9.95690         0.003869      0.004088     -0.004229
      1.23616      2.12750      9.97761         0.000000     -0.004572      0.004154
     -0.01414      4.27402     10.00942        -0.002641     -0.001525      0.005295
     -1.24793      6.43007      9.97761        -0.003960      0.002286      0.004154
     -2.47406      8.56614      9.95690         0.005475      0.001306     -0.004229
     -1.23652     10.70525      9.95489         0.009915      0.005725     -0.003386
      3.71162      2.13613      9.96511         0.004738      0.008569     -0.000960
      2.48645      4.27402     10.00942         0.002641     -0.001525      0.005295
      1.23616      6.43960     10.00942         0.000000      0.003049      0.005295
     -0.00273      8.56957      9.96511         0.009790     -0.000181     -0.000960
      7.41696      0.00102      9.95604         0.000000      0.007659     -0.000211
      6.18168      2.14058      9.95604         0.006633     -0.003829     -0.000211
      4.95050      4.28194      9.96511        -0.005052     -0.008388     -0.000960
      3.72024      6.43007      9.97761         0.003960      0.002286      0.004154
      2.47504      8.56957      9.96511        -0.009790     -0.000181     -0.000960
      3.70883     10.70525      9.95489        -0.009915      0.005725     -0.003386
      8.65223      2.14058      9.95604        -0.006633     -0.003829     -0.000211
      7.41696      4.28259      9.95489         0.000000     -0.011449     -0.003386
      6.18321      6.42389      9.95690        -0.001606     -0.005394     -0.004229
      4.94637      8.56614      9.95690        -0.005475      0.001306     -0.004229
     -0.00272      1.42219      9.96511         0.009790      0.000181     -0.000960
     -1.24793      3.56169      9.97761        -0.003960     -0.002286      0.004154
     -2.47819      5.70982      9.96511         0.005052      0.008388     -0.000960
     -3.70937      7.85118      9.95604        -0.006633      0.003829     -0.000211
     -4.94464      9.99073      9.95604         0.000000     -0.007659     -0.000211
      2.47504      1.42219      9.96511        -0.009790      0.000181     -0.000960
      1.23616      3.55216     10.00942         0.000000     -0.003049      0.005295
     -0.01414      5.71774     10.00942        -0.002641      0.001525      0.005295
     -1.23931      7.85563      9.96511        -0.004738     -0.008569     -0.000960
     -2.47197      9.99196      9.95489        -0.009915     -0.005725     -0.003386
      4.94637      1.42561      9.95690        -0.005475     -0.001306     -0.004229
      3.72025      3.56169      9.97761         0.003960     -0.002286      0.004154
      2.48645      5.71774     10.00942         0.002641      0.001525      0.005295
      1.23616      7.86426      9.97761         0.000000      0.004572      0.004154
     -0.00068      9.99415      9.95690        -0.003869     -0.004088     -0.004229
      7.41696      1.42739      9.95466         0.000000      0.000000      0.001422
      6.18321      3.56787      9.95690        -0.001606      0.005394     -0.004229
      4.95050      5.70982      9.96511        -0.005052      0.008388     -0.000960
      3.71162      7.85563      9.96511         0.004738     -0.008569     -0.000960
      2.47299      9.99415      9.95690         0.003869     -0.004088     -0.004229
      9.88754      1.42561      9.95690         0.005475     -0.001306     -0.004229
      8.65071      3.56787      9.95690         0.001606      0.005394     -0.004229
      7.41696      5.70917      9.95489         0.000000      0.011449     -0.003386
      6.18168      7.85118      9.95604         0.006633      0.003829     -0.000211
      4.94428      9.99196      9.95489         0.009915     -0.005725     -0.003386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614      0.036496


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000174  1 .order   -0.000131   -0.000294    0.000032
  (g-gl).g = 0.495E-03      g.g   = 0.662E-03  gl.gl    = 0.249E-02
 g(Force)  = 0.467E-03   g(Stress)= 0.195E-03 ortho     =-0.521E-04
 gamma     =   0.19873
 trial     =   0.45172
 opt step  =   0.40749  (harmonic =   0.40749) maximal distance =0.00037657
 next E    =  -462.458724   (d E  =  -0.00013)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  VPU time    1.38: CPU time    1.38
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.66: CPU time    0.66
    ORTHCH:  VPU time  112.82: CPU time   28.40
     LOOP+:  VPU time 3795.10: CPU time 1001.94


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  VPU time    7.80: CPU time    7.59
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time 1087.15: CPU time  284.85
 BZINTS: Fermi energy: -2.729075;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   75.73: CPU time   19.42
    MIXING:  VPU time    0.12: CPU time    0.12
    ------------------------------------------
      LOOP:  VPU time 1171.11: CPU time  312.28

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4624588E+03  (-0.3348612E-04)
 number of electron  210.0000004 magnetization    0.0000261
 augmentation part     8.1748866 magnetization    0.0000254

 Broyden mixing:
  rms(total) = 0.12223E-02    rms(broyden)= 0.12222E-02
  rms(prec ) = 0.13277E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34007.74834799
  -1/2 Hartree   DENC   =    -40931.46206297
  -V(xc)+E(xc)   XCENC  =       721.27324193
  PAW double counting   =      4056.21053271    -4091.87908528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.54271089
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45876287 eV

  energy without entropy =     -462.45876287  energy(sigma->0) =     -462.45876287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  VPU time    7.58: CPU time    7.58
    SETDIJ:  VPU time    0.27: CPU time    0.28
    EDDAV :  VPU time  924.23: CPU time  240.22
 BZINTS: Fermi energy: -2.729336;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  932.15: CPU time  248.09

 eigenvalue-minimisations  :  2123
 total energy-change (2. order) :-0.1073351E-04  (-0.3312403E-05)
 number of electron  210.0000004 magnetization    0.0000261
 augmentation part     8.1748866 magnetization    0.0000254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     34007.74834799
  -1/2 Hartree   DENC   =    -40931.52333898
  -V(xc)+E(xc)   XCENC  =       721.27599028
  PAW double counting   =      4056.31088837    -4091.98022760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2403.48340730
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.45877360 eV

  energy without entropy =     -462.45877360  energy(sigma->0) =     -462.45877360


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -58.0142       2 -58.0249       3 -58.0490       4 -58.0490       5 -58.0249
       6 -58.0124       7 -58.0249       8 -58.0850       9 -58.5837      10 -58.0850
      11 -58.0249      12 -58.0115      13 -58.0490      14 -58.5837      15 -58.5838
      16 -58.0490      17 -58.0222      18 -58.0222      19 -58.0490      20 -58.0850
      21 -58.0490      22 -58.0115      23 -58.0222      24 -58.0115      25 -58.0249
      26 -58.0249      27 -58.0489      28 -58.0849      29 -58.0489      30 -58.0221
      31 -58.0221      32 -58.0489      33 -58.5837      34 -58.5837      35 -58.0489
      36 -58.0114      37 -58.0248      38 -58.0849      39 -58.5837      40 -58.0849
      41 -58.0248      42 -58.0123      43 -58.0248      44 -58.0489      45 -58.0489
      46 -58.0248      47 -58.0248      48 -58.0248      49 -58.0114      50 -58.0221
      51 -58.0114
 
 
 
 E-fermi :  -2.7293     XC(G=0):  -2.2777     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1784      1.00000
      2     -21.4140      1.00000
      3     -21.2133      1.00000
      4     -21.2133      1.00000
      5     -21.1368      1.00000
      6     -21.1368      1.00000
      7     -21.1205      1.00000
      8     -19.4411      1.00000
      9     -19.4118      1.00000
     10     -19.4118      1.00000
     11     -19.3354      1.00000
     12     -19.3354      1.00000
     13     -19.3094      1.00000
     14     -18.5140      1.00000
     15     -18.5140      1.00000
     16     -18.4861      1.00000
     17     -18.4488      1.00000
     18     -18.4257      1.00000
     19     -18.4257      1.00000
     20     -16.3993      1.00000
     21     -16.3993      1.00000
     22     -16.3144      1.00000
     23     -16.3144      1.00000
     24     -16.2808      1.00000
     25     -16.2658      1.00000
     26     -15.3886      1.00000
     27     -15.3346      1.00000
     28     -15.3346      1.00000
     29     -15.2983      1.00000
     30     -15.2983      1.00000
     31     -15.2663      1.00000
     32     -13.9903      1.00000
     33     -13.9787      1.00000
     34     -13.9787      1.00000
     35     -13.9719      1.00000
     36     -13.9719      1.00000
     37     -13.9717      1.00000
     38     -11.6828      1.00000
     39     -11.6828      1.00000
     40     -11.6099      1.00000
     41     -11.6099      1.00000
     42     -11.6001      1.00000
     43     -11.5671      1.00000
     44     -11.5321      1.00000
     45     -11.5247      1.00000
     46     -11.4660      1.00000
     47     -11.4660      1.00000
     48     -11.4300      1.00000
     49     -11.4300      1.00000
     50     -10.4206      1.00000
     51     -10.1254      1.00000
     52     -10.1254      1.00000
     53     -10.1239      1.00000
     54     -10.1184      1.00000
     55     -10.1053      1.00000
     56     -10.1053      1.00000
     57      -9.5551      1.00000
     58      -9.2445      1.00000
     59      -9.2445      1.00000
     60      -9.0763      1.00000
     61      -9.0763      1.00000
     62      -9.0594      1.00000
     63      -8.9066      1.00000
     64      -8.9066      1.00000
     65      -8.8751      1.00000
     66      -8.8751      1.00000
     67      -8.8452      1.00000
     68      -8.7907      1.00000
     69      -8.7788      1.00000
     70      -8.7786      1.00000
     71      -8.7786      1.00000
     72      -8.7654      1.00000
     73      -8.7654      1.00000
     74      -8.7451      1.00000
     75      -7.4193      1.00000
     76      -7.4193      1.00000
     77      -7.2262      1.00000
     78      -7.2262      1.00000
     79      -7.2036      1.00000
     80      -7.1920      1.00000
     81      -7.1388      1.00000
     82      -7.1388      1.00000
     83      -7.1172      1.00000
     84      -7.0300      1.00000
     85      -7.0300      1.00000
     86      -6.9651      1.00000
     87      -6.3838      1.00000
     88      -6.3838      1.00000
     89      -6.1697      1.00000
     90      -6.1277      1.00000
     91      -6.1075      1.00000
     92      -6.1075      1.00000
     93      -5.7052      1.00000
     94      -5.7052      1.00000
     95      -4.7272      1.00000
     96      -4.7272      1.00000
     97      -4.6571      1.00000
     98      -4.6571      1.00000
     99      -4.4666      1.00000
    100      -4.1259      1.00000
    101      -4.1047      1.00000
    102      -3.8727      1.00000
    103      -3.8727      1.00000
    104      -3.1941      1.00000
    105      -3.1941      1.00000
    106      -2.5091      0.00000
    107      -1.3043      0.00000
    108      -1.3043      0.00000
    109      -1.2988      0.00000
    110      -1.2885      0.00000
    111      -1.2885      0.00000
    112      -1.2738      0.00000
    113       0.4581      0.00000
    114       0.4656      0.00000
    115       0.4969      0.00000
    116       0.4969      0.00000
    117       0.5428      0.00000
    118       0.5428      0.00000
    119       0.8038      0.00000
    120       1.3874      0.00000
    121       1.3874      0.00000
    122       1.4185      0.00000
    123       1.6739      0.00000
    124       1.9140      0.00000
    125       1.9140      0.00000
    126       1.9381      0.00000
    127       2.0944      0.00000
    128       2.1825      0.00000
    129       2.1825      0.00000
    130       2.2453      0.00000
    131       2.2453      0.00000
    132       2.2581      0.00000
    133       2.2904      0.00000
    134       2.5105      0.00000
    135       2.5106      0.00000
    136       2.5477      0.00000
    137       2.7074      0.00000
    138       2.7074      0.00000
    139       2.7451      0.00000
    140       2.8117      0.00000
    141       2.9535      0.00000
    142       2.9536      0.00000
    143       2.9959      0.00000
    144       2.9960      0.00000
    145       2.9998      0.00000
    146       3.0642      0.00000
    147       3.4700      0.00000
    148       3.6234      0.00000
    149       3.6234      0.00000
    150       3.9715      0.00000
    151       3.9715      0.00000
    152       3.9814      0.00000
    153       4.0159      0.00000
    154       4.0159      0.00000
    155       4.0426      0.00000
    156       4.0884      0.00000
    157       4.2818      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1448      1.00000
      2     -21.5878      1.00000
      3     -21.3599      1.00000
      4     -21.3282      1.00000
      5     -21.0208      1.00000
      6     -20.9482      1.00000
      7     -20.7664      1.00000
      8     -19.9179      1.00000
      9     -19.8487      1.00000
     10     -19.3433      1.00000
     11     -19.3362      1.00000
     12     -19.1449      1.00000
     13     -18.8338      1.00000
     14     -18.7968      1.00000
     15     -18.7829      1.00000
     16     -18.7555      1.00000
     17     -18.0883      1.00000
     18     -18.0870      1.00000
     19     -17.7499      1.00000
     20     -16.8366      1.00000
     21     -16.7758      1.00000
     22     -16.6744      1.00000
     23     -16.6574      1.00000
     24     -16.2163      1.00000
     25     -16.1985      1.00000
     26     -15.3558      1.00000
     27     -15.3404      1.00000
     28     -15.0156      1.00000
     29     -14.9708      1.00000
     30     -14.9335      1.00000
     31     -14.8266      1.00000
     32     -14.7961      1.00000
     33     -14.4366      1.00000
     34     -14.4328      1.00000
     35     -13.4689      1.00000
     36     -13.4631      1.00000
     37     -12.9782      1.00000
     38     -12.3704      1.00000
     39     -12.3399      1.00000
     40     -12.2050      1.00000
     41     -12.1746      1.00000
     42     -11.8548      1.00000
     43     -11.8385      1.00000
     44     -11.4780      1.00000
     45     -11.4209      1.00000
     46     -10.9861      1.00000
     47     -10.9687      1.00000
     48     -10.7755      1.00000
     49     -10.7411      1.00000
     50     -10.6645      1.00000
     51     -10.6504      1.00000
     52     -10.3777      1.00000
     53      -9.9061      1.00000
     54      -9.9051      1.00000
     55      -9.8307      1.00000
     56      -9.6989      1.00000
     57      -9.4730      1.00000
     58      -9.4326      1.00000
     59      -9.3813      1.00000
     60      -9.3658      1.00000
     61      -9.3130      1.00000
     62      -9.3019      1.00000
     63      -9.0691      1.00000
     64      -9.0361      1.00000
     65      -9.0039      1.00000
     66      -8.9796      1.00000
     67      -8.8820      1.00000
     68      -8.8462      1.00000
     69      -8.8352      1.00000
     70      -8.6605      1.00000
     71      -8.6099      1.00000
     72      -8.3625      1.00000
     73      -8.3266      1.00000
     74      -7.8623      1.00000
     75      -7.8126      1.00000
     76      -7.6857      1.00000
     77      -7.5962      1.00000
     78      -7.5195      1.00000
     79      -7.4830      1.00000
     80      -7.2246      1.00000
     81      -7.0898      1.00000
     82      -7.0615      1.00000
     83      -7.0507      1.00000
     84      -6.9373      1.00000
     85      -6.7569      1.00000
     86      -6.6304      1.00000
     87      -6.5698      1.00000
     88      -6.4640      1.00000
     89      -6.3997      1.00000
     90      -5.8867      1.00000
     91      -5.8675      1.00000
     92      -5.8444      1.00000
     93      -5.7867      1.00000
     94      -5.5838      1.00000
     95      -4.9463      1.00000
     96      -4.9448      1.00000
     97      -4.5907      1.00000
     98      -4.5604      1.00000
     99      -4.4495      1.00000
    100      -4.4117      1.00000
    101      -4.2335      1.00000
    102      -3.9592      1.00000
    103      -3.7015      1.00000
    104      -3.2877      1.00000
    105      -3.1419      1.00000
    106      -2.4896      0.00000
    107      -1.4812      0.00000
    108      -1.4502      0.00000
    109      -1.0545      0.00000
    110      -1.0477      0.00000
    111      -1.0109      0.00000
    112      -1.0045      0.00000
    113      -0.3350      0.00000
    114       0.0278      0.00000
    115       0.0629      0.00000
    116       0.8141      0.00000
    117       0.9453      0.00000
    118       0.9882      0.00000
    119       1.2510      0.00000
    120       1.2615      0.00000
    121       1.3381      0.00000
    122       1.4525      0.00000
    123       1.4606      0.00000
    124       1.5513      0.00000
    125       1.7060      0.00000
    126       1.7623      0.00000
    127       2.0183      0.00000
    128       2.0386      0.00000
    129       2.1135      0.00000
    130       2.1207      0.00000
    131       2.3657      0.00000
    132       2.4036      0.00000
    133       2.4041      0.00000
    134       2.4536      0.00000
    135       2.6104      0.00000
    136       2.7481      0.00000
    137       2.7650      0.00000
    138       2.8271      0.00000
    139       2.9093      0.00000
    140       2.9404      0.00000
    141       3.0060      0.00000
    142       3.0865      0.00000
    143       3.1601      0.00000
    144       3.2038      0.00000
    145       3.2796      0.00000
    146       3.2883      0.00000
    147       3.4810      0.00000
    148       3.4958      0.00000
    149       3.5400      0.00000
    150       3.6764      0.00000
    151       3.7280      0.00000
    152       3.8112      0.00000
    153       3.9903      0.00000
    154       4.0191      0.00000
    155       4.1326      0.00000
    156       4.1401      0.00000
    157       4.2280      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0566      1.00000
      2     -21.8011      1.00000
      3     -21.4469      1.00000
      4     -21.4012      1.00000
      5     -20.7281      1.00000
      6     -20.6543      1.00000
      7     -20.3548      1.00000
      8     -20.2988      1.00000
      9     -20.2857      1.00000
     10     -19.7564      1.00000
     11     -19.2492      1.00000
     12     -19.2337      1.00000
     13     -19.0266      1.00000
     14     -19.0223      1.00000
     15     -18.2057      1.00000
     16     -18.1335      1.00000
     17     -17.6520      1.00000
     18     -17.6479      1.00000
     19     -17.5231      1.00000
     20     -17.4532      1.00000
     21     -17.1675      1.00000
     22     -17.1577      1.00000
     23     -17.0724      1.00000
     24     -16.2131      1.00000
     25     -16.1953      1.00000
     26     -15.7031      1.00000
     27     -15.1570      1.00000
     28     -15.1445      1.00000
     29     -14.8347      1.00000
     30     -14.8274      1.00000
     31     -14.6130      1.00000
     32     -14.5746      1.00000
     33     -14.0405      1.00000
     34     -13.9888      1.00000
     35     -13.1912      1.00000
     36     -13.1451      1.00000
     37     -12.9265      1.00000
     38     -12.9131      1.00000
     39     -12.7298      1.00000
     40     -12.7018      1.00000
     41     -12.3552      1.00000
     42     -12.3464      1.00000
     43     -11.9424      1.00000
     44     -11.3424      1.00000
     45     -11.2815      1.00000
     46     -11.0472      1.00000
     47     -11.0261      1.00000
     48     -10.8839      1.00000
     49     -10.4286      1.00000
     50     -10.3945      1.00000
     51     -10.3118      1.00000
     52     -10.0921      1.00000
     53     -10.0625      1.00000
     54      -9.8946      1.00000
     55      -9.8865      1.00000
     56      -9.8439      1.00000
     57      -9.5364      1.00000
     58      -9.5331      1.00000
     59      -9.4863      1.00000
     60      -9.4199      1.00000
     61      -9.4166      1.00000
     62      -9.3989      1.00000
     63      -9.1031      1.00000
     64      -9.0865      1.00000
     65      -9.0505      1.00000
     66      -8.7616      1.00000
     67      -8.6930      1.00000
     68      -8.6543      1.00000
     69      -8.5563      1.00000
     70      -8.3269      1.00000
     71      -8.3070      1.00000
     72      -8.1378      1.00000
     73      -8.1350      1.00000
     74      -8.0936      1.00000
     75      -8.0696      1.00000
     76      -7.9891      1.00000
     77      -7.9705      1.00000
     78      -7.9619      1.00000
     79      -7.5462      1.00000
     80      -7.2310      1.00000
     81      -7.1671      1.00000
     82      -7.0521      1.00000
     83      -6.9597      1.00000
     84      -6.9560      1.00000
     85      -6.7337      1.00000
     86      -6.7124      1.00000
     87      -6.3616      1.00000
     88      -6.3056      1.00000
     89      -6.1409      1.00000
     90      -6.0127      1.00000
     91      -5.8256      1.00000
     92      -5.5438      1.00000
     93      -5.4912      1.00000
     94      -5.3184      1.00000
     95      -5.2534      1.00000
     96      -5.0598      1.00000
     97      -4.9543      1.00000
     98      -4.9226      1.00000
     99      -4.5186      1.00000
    100      -4.4192      1.00000
    101      -4.2514      1.00000
    102      -4.0594      1.00000
    103      -3.5426      1.00000
    104      -3.4061      1.00000
    105      -3.0733      1.00000
    106      -2.4738      0.00000
    107      -1.5792      0.00000
    108      -1.5353      0.00000
    109      -0.8536      0.00000
    110      -0.7518      0.00000
    111      -0.7324      0.00000
    112      -0.3940      0.00000
    113      -0.3599      0.00000
    114      -0.3520      0.00000
    115      -0.3341      0.00000
    116       0.4436      0.00000
    117       0.4811      0.00000
    118       0.8480      0.00000
    119       1.1806      0.00000
    120       1.2934      0.00000
    121       1.3981      0.00000
    122       1.4478      0.00000
    123       1.5443      0.00000
    124       1.7409      0.00000
    125       1.8184      0.00000
    126       1.8438      0.00000
    127       1.8457      0.00000
    128       1.9872      0.00000
    129       2.1298      0.00000
    130       2.1727      0.00000
    131       2.2821      0.00000
    132       2.4709      0.00000
    133       2.5077      0.00000
    134       2.5808      0.00000
    135       2.6665      0.00000
    136       2.6925      0.00000
    137       2.8154      0.00000
    138       2.9568      0.00000
    139       2.9705      0.00000
    140       3.0936      0.00000
    141       3.1542      0.00000
    142       3.2988      0.00000
    143       3.3158      0.00000
    144       3.4767      0.00000
    145       3.5217      0.00000
    146       3.5693      0.00000
    147       3.6034      0.00000
    148       3.6331      0.00000
    149       3.7045      0.00000
    150       3.7168      0.00000
    151       3.7954      0.00000
    152       3.7995      0.00000
    153       3.8835      0.00000
    154       3.8835      0.00000
    155       3.9244      0.00000
    156       3.9939      0.00000
    157       4.0078      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0821      1.00000
      2     -21.7146      1.00000
      3     -21.5943      1.00000
      4     -21.1199      1.00000
      5     -21.0709      1.00000
      6     -20.5860      1.00000
      7     -20.4752      1.00000
      8     -20.3591      1.00000
      9     -19.8106      1.00000
     10     -19.8105      1.00000
     11     -19.4468      1.00000
     12     -19.4093      1.00000
     13     -18.7374      1.00000
     14     -18.7341      1.00000
     15     -18.3818      1.00000
     16     -18.3390      1.00000
     17     -18.1979      1.00000
     18     -17.4389      1.00000
     19     -17.3627      1.00000
     20     -17.3551      1.00000
     21     -17.2864      1.00000
     22     -16.8926      1.00000
     23     -16.8298      1.00000
     24     -16.6907      1.00000
     25     -15.7495      1.00000
     26     -15.6612      1.00000
     27     -15.3280      1.00000
     28     -15.3180      1.00000
     29     -15.0262      1.00000
     30     -14.6178      1.00000
     31     -14.5673      1.00000
     32     -14.3320      1.00000
     33     -14.2604      1.00000
     34     -13.9036      1.00000
     35     -13.8997      1.00000
     36     -12.9002      1.00000
     37     -12.8750      1.00000
     38     -12.7495      1.00000
     39     -12.7469      1.00000
     40     -12.4571      1.00000
     41     -12.4438      1.00000
     42     -12.0927      1.00000
     43     -12.0453      1.00000
     44     -11.3741      1.00000
     45     -11.3731      1.00000
     46     -11.3074      1.00000
     47     -10.7020      1.00000
     48     -10.6681      1.00000
     49     -10.3929      1.00000
     50     -10.3450      1.00000
     51     -10.3260      1.00000
     52     -10.2492      1.00000
     53     -10.2305      1.00000
     54     -10.1828      1.00000
     55     -10.1110      1.00000
     56      -9.8218      1.00000
     57      -9.6297      1.00000
     58      -9.3882      1.00000
     59      -9.2783      1.00000
     60      -9.1826      1.00000
     61      -9.1588      1.00000
     62      -9.1413      1.00000
     63      -9.1073      1.00000
     64      -9.0944      1.00000
     65      -9.0369      1.00000
     66      -8.9266      1.00000
     67      -8.8777      1.00000
     68      -8.8686      1.00000
     69      -8.5997      1.00000
     70      -8.5847      1.00000
     71      -8.5151      1.00000
     72      -8.3198      1.00000
     73      -8.2607      1.00000
     74      -7.9391      1.00000
     75      -7.9170      1.00000
     76      -7.6984      1.00000
     77      -7.6350      1.00000
     78      -7.6045      1.00000
     79      -7.5595      1.00000
     80      -7.4434      1.00000
     81      -7.4276      1.00000
     82      -7.2305      1.00000
     83      -7.1435      1.00000
     84      -6.6778      1.00000
     85      -6.6515      1.00000
     86      -6.5431      1.00000
     87      -6.5194      1.00000
     88      -6.1536      1.00000
     89      -6.1164      1.00000
     90      -5.9976      1.00000
     91      -5.9522      1.00000
     92      -5.9400      1.00000
     93      -5.4868      1.00000
     94      -5.3041      1.00000
     95      -5.1814      1.00000
     96      -5.0478      1.00000
     97      -4.9048      1.00000
     98      -4.5963      1.00000
     99      -4.5736      1.00000
    100      -4.4270      1.00000
    101      -4.2675      1.00000
    102      -4.1427      1.00000
    103      -3.5635      1.00000
    104      -3.3939      1.00000
    105      -2.9761      1.00000
    106      -2.4808      0.00000
    107      -1.8941      0.00000
    108      -1.0206      0.00000
    109      -0.9601      0.00000
    110      -0.9385      0.00000
    111      -0.6592      0.00000
    112      -0.6532      0.00000
    113      -0.5555      0.00000
    114      -0.5203      0.00000
    115       0.4368      0.00000
    116       0.4565      0.00000
    117       0.5456      0.00000
    118       0.8390      0.00000
    119       1.1250      0.00000
    120       1.1506      0.00000
    121       1.1953      0.00000
    122       1.3300      0.00000
    123       1.6403      0.00000
    124       1.7224      0.00000
    125       1.8146      0.00000
    126       1.8658      0.00000
    127       1.9833      0.00000
    128       2.0634      0.00000
    129       2.0948      0.00000
    130       2.2731      0.00000
    131       2.3199      0.00000
    132       2.3628      0.00000
    133       2.5421      0.00000
    134       2.6434      0.00000
    135       2.7556      0.00000
    136       2.8045      0.00000
    137       2.8326      0.00000
    138       2.8442      0.00000
    139       2.8889      0.00000
    140       3.0622      0.00000
    141       3.1164      0.00000
    142       3.1823      0.00000
    143       3.2488      0.00000
    144       3.3005      0.00000
    145       3.4034      0.00000
    146       3.4379      0.00000
    147       3.5180      0.00000
    148       3.5997      0.00000
    149       3.6073      0.00000
    150       3.7775      0.00000
    151       3.8073      0.00000
    152       3.8696      0.00000
    153       3.9345      0.00000
    154       3.9489      0.00000
    155       4.0425      0.00000
    156       4.0642      0.00000
    157       4.1284      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0114      1.00000
      2     -21.8185      1.00000
      3     -21.6693      1.00000
      4     -21.1340      1.00000
      5     -20.7859      1.00000
      6     -20.7395      1.00000
      7     -20.2421      1.00000
      8     -20.1950      1.00000
      9     -20.0062      1.00000
     10     -19.9999      1.00000
     11     -19.7123      1.00000
     12     -19.5961      1.00000
     13     -18.6436      1.00000
     14     -18.5221      1.00000
     15     -18.1065      1.00000
     16     -18.0517      1.00000
     17     -17.8722      1.00000
     18     -17.8640      1.00000
     19     -17.5716      1.00000
     20     -17.5239      1.00000
     21     -17.0001      1.00000
     22     -16.9749      1.00000
     23     -16.8949      1.00000
     24     -16.8635      1.00000
     25     -15.8458      1.00000
     26     -15.6302      1.00000
     27     -15.5921      1.00000
     28     -15.5813      1.00000
     29     -14.9798      1.00000
     30     -14.3041      1.00000
     31     -14.2594      1.00000
     32     -14.0256      1.00000
     33     -13.7117      1.00000
     34     -13.6984      1.00000
     35     -13.5742      1.00000
     36     -13.5373      1.00000
     37     -13.3612      1.00000
     38     -13.3115      1.00000
     39     -13.0945      1.00000
     40     -12.3788      1.00000
     41     -11.9299      1.00000
     42     -11.8700      1.00000
     43     -11.8348      1.00000
     44     -11.7391      1.00000
     45     -11.4134      1.00000
     46     -11.4031      1.00000
     47     -10.8860      1.00000
     48     -10.8648      1.00000
     49     -10.5661      1.00000
     50     -10.4503      1.00000
     51     -10.2799      1.00000
     52      -9.9960      1.00000
     53      -9.9640      1.00000
     54      -9.8874      1.00000
     55      -9.7719      1.00000
     56      -9.7306      1.00000
     57      -9.7182      1.00000
     58      -9.5443      1.00000
     59      -9.5257      1.00000
     60      -9.5084      1.00000
     61      -9.4919      1.00000
     62      -9.1910      1.00000
     63      -9.1253      1.00000
     64      -8.8197      1.00000
     65      -8.7979      1.00000
     66      -8.7366      1.00000
     67      -8.7366      1.00000
     68      -8.6618      1.00000
     69      -8.4489      1.00000
     70      -8.4384      1.00000
     71      -8.3229      1.00000
     72      -8.2950      1.00000
     73      -8.2054      1.00000
     74      -8.1952      1.00000
     75      -8.1211      1.00000
     76      -8.0655      1.00000
     77      -7.8132      1.00000
     78      -7.7874      1.00000
     79      -7.6810      1.00000
     80      -7.5577      1.00000
     81      -7.3218      1.00000
     82      -7.2813      1.00000
     83      -6.7881      1.00000
     84      -6.6496      1.00000
     85      -6.6351      1.00000
     86      -6.5054      1.00000
     87      -6.3167      1.00000
     88      -6.2284      1.00000
     89      -6.2098      1.00000
     90      -6.0553      1.00000
     91      -5.7668      1.00000
     92      -5.5848      1.00000
     93      -5.5130      1.00000
     94      -5.4417      1.00000
     95      -5.2732      1.00000
     96      -4.9670      1.00000
     97      -4.9664      1.00000
     98      -4.9248      1.00000
     99      -4.6144      1.00000
    100      -4.4305      1.00000
    101      -4.2552      1.00000
    102      -4.2276      1.00000
    103      -3.4952      1.00000
    104      -3.4511      1.00000
    105      -2.7864      1.00000
    106      -2.4777      0.00000
    107      -2.1449      0.00000
    108      -0.9347      0.00000
    109      -0.9237      0.00000
    110      -0.8901      0.00000
    111      -0.8860      0.00000
    112      -0.2320      0.00000
    113      -0.2317      0.00000
    114      -0.0612      0.00000
    115      -0.0491      0.00000
    116       0.2377      0.00000
    117       0.2621      0.00000
    118       0.7708      0.00000
    119       0.8812      0.00000
    120       0.9223      0.00000
    121       1.0543      0.00000
    122       1.3433      0.00000
    123       1.6883      0.00000
    124       1.7261      0.00000
    125       1.8304      0.00000
    126       2.0029      0.00000
    127       2.0411      0.00000
    128       2.1458      0.00000
    129       2.1586      0.00000
    130       2.3165      0.00000
    131       2.4250      0.00000
    132       2.4919      0.00000
    133       2.5487      0.00000
    134       2.7801      0.00000
    135       2.8639      0.00000
    136       2.9988      0.00000
    137       3.0470      0.00000
    138       3.0600      0.00000
    139       3.0700      0.00000
    140       3.0960      0.00000
    141       3.1021      0.00000
    142       3.1887      0.00000
    143       3.2444      0.00000
    144       3.3173      0.00000
    145       3.4138      0.00000
    146       3.4612      0.00000
    147       3.4743      0.00000
    148       3.5046      0.00000
    149       3.5581      0.00000
    150       3.5773      0.00000
    151       3.6134      0.00000
    152       3.6523      0.00000
    153       3.7005      0.00000
    154       3.8930      0.00000
    155       3.9839      0.00000
    156       4.0257      0.00000
    157       4.0306      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1784      1.00000
      2     -21.4140      1.00000
      3     -21.2133      1.00000
      4     -21.2133      1.00000
      5     -21.1368      1.00000
      6     -21.1368      1.00000
      7     -21.1205      1.00000
      8     -19.4411      1.00000
      9     -19.4118      1.00000
     10     -19.4118      1.00000
     11     -19.3354      1.00000
     12     -19.3354      1.00000
     13     -19.3094      1.00000
     14     -18.5140      1.00000
     15     -18.5140      1.00000
     16     -18.4861      1.00000
     17     -18.4488      1.00000
     18     -18.4257      1.00000
     19     -18.4257      1.00000
     20     -16.3993      1.00000
     21     -16.3993      1.00000
     22     -16.3144      1.00000
     23     -16.3144      1.00000
     24     -16.2808      1.00000
     25     -16.2658      1.00000
     26     -15.3886      1.00000
     27     -15.3346      1.00000
     28     -15.3346      1.00000
     29     -15.2983      1.00000
     30     -15.2983      1.00000
     31     -15.2663      1.00000
     32     -13.9903      1.00000
     33     -13.9787      1.00000
     34     -13.9787      1.00000
     35     -13.9719      1.00000
     36     -13.9719      1.00000
     37     -13.9717      1.00000
     38     -11.6828      1.00000
     39     -11.6828      1.00000
     40     -11.6099      1.00000
     41     -11.6099      1.00000
     42     -11.6001      1.00000
     43     -11.5671      1.00000
     44     -11.5321      1.00000
     45     -11.5247      1.00000
     46     -11.4660      1.00000
     47     -11.4660      1.00000
     48     -11.4300      1.00000
     49     -11.4300      1.00000
     50     -10.4206      1.00000
     51     -10.1254      1.00000
     52     -10.1254      1.00000
     53     -10.1239      1.00000
     54     -10.1184      1.00000
     55     -10.1053      1.00000
     56     -10.1053      1.00000
     57      -9.5551      1.00000
     58      -9.2445      1.00000
     59      -9.2445      1.00000
     60      -9.0763      1.00000
     61      -9.0763      1.00000
     62      -9.0594      1.00000
     63      -8.9066      1.00000
     64      -8.9066      1.00000
     65      -8.8751      1.00000
     66      -8.8751      1.00000
     67      -8.8452      1.00000
     68      -8.7907      1.00000
     69      -8.7788      1.00000
     70      -8.7786      1.00000
     71      -8.7786      1.00000
     72      -8.7654      1.00000
     73      -8.7654      1.00000
     74      -8.7451      1.00000
     75      -7.4193      1.00000
     76      -7.4193      1.00000
     77      -7.2262      1.00000
     78      -7.2262      1.00000
     79      -7.2036      1.00000
     80      -7.1920      1.00000
     81      -7.1388      1.00000
     82      -7.1388      1.00000
     83      -7.1172      1.00000
     84      -7.0300      1.00000
     85      -7.0300      1.00000
     86      -6.9651      1.00000
     87      -6.3838      1.00000
     88      -6.3838      1.00000
     89      -6.1697      1.00000
     90      -6.1277      1.00000
     91      -6.1075      1.00000
     92      -6.1075      1.00000
     93      -5.7052      1.00000
     94      -5.7052      1.00000
     95      -4.7272      1.00000
     96      -4.7272      1.00000
     97      -4.6571      1.00000
     98      -4.6571      1.00000
     99      -4.4666      1.00000
    100      -4.1259      1.00000
    101      -4.1047      1.00000
    102      -3.8727      1.00000
    103      -3.8727      1.00000
    104      -3.1941      1.00000
    105      -3.1941      1.00000
    106      -2.5091      0.00000
    107      -1.3043      0.00000
    108      -1.3043      0.00000
    109      -1.2988      0.00000
    110      -1.2885      0.00000
    111      -1.2885      0.00000
    112      -1.2738      0.00000
    113       0.4581      0.00000
    114       0.4656      0.00000
    115       0.4969      0.00000
    116       0.4969      0.00000
    117       0.5428      0.00000
    118       0.5428      0.00000
    119       0.8040      0.00000
    120       1.3876      0.00000
    121       1.3876      0.00000
    122       1.4190      0.00000
    123       1.6726      0.00000
    124       1.9142      0.00000
    125       1.9142      0.00000
    126       1.9383      0.00000
    127       2.0944      0.00000
    128       2.1825      0.00000
    129       2.1825      0.00000
    130       2.2453      0.00000
    131       2.2453      0.00000
    132       2.2581      0.00000
    133       2.2905      0.00000
    134       2.5107      0.00000
    135       2.5107      0.00000
    136       2.5475      0.00000
    137       2.7078      0.00000
    138       2.7078      0.00000
    139       2.7455      0.00000
    140       2.8112      0.00000
    141       2.9525      0.00000
    142       2.9525      0.00000
    143       2.9946      0.00000
    144       2.9947      0.00000
    145       2.9985      0.00000
    146       3.0634      0.00000
    147       3.4695      0.00000
    148       3.6233      0.00000
    149       3.6233      0.00000
    150       3.9708      0.00000
    151       3.9708      0.00000
    152       3.9808      0.00000
    153       4.0157      0.00000
    154       4.0157      0.00000
    155       4.0423      0.00000
    156       4.0883      0.00000
    157       4.2817      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1448      1.00000
      2     -21.5878      1.00000
      3     -21.3599      1.00000
      4     -21.3282      1.00000
      5     -21.0208      1.00000
      6     -20.9482      1.00000
      7     -20.7664      1.00000
      8     -19.9179      1.00000
      9     -19.8487      1.00000
     10     -19.3433      1.00000
     11     -19.3362      1.00000
     12     -19.1449      1.00000
     13     -18.8338      1.00000
     14     -18.7968      1.00000
     15     -18.7829      1.00000
     16     -18.7555      1.00000
     17     -18.0883      1.00000
     18     -18.0870      1.00000
     19     -17.7499      1.00000
     20     -16.8366      1.00000
     21     -16.7758      1.00000
     22     -16.6744      1.00000
     23     -16.6574      1.00000
     24     -16.2163      1.00000
     25     -16.1985      1.00000
     26     -15.3558      1.00000
     27     -15.3403      1.00000
     28     -15.0156      1.00000
     29     -14.9708      1.00000
     30     -14.9335      1.00000
     31     -14.8266      1.00000
     32     -14.7961      1.00000
     33     -14.4366      1.00000
     34     -14.4328      1.00000
     35     -13.4689      1.00000
     36     -13.4631      1.00000
     37     -12.9782      1.00000
     38     -12.3704      1.00000
     39     -12.3399      1.00000
     40     -12.2050      1.00000
     41     -12.1746      1.00000
     42     -11.8548      1.00000
     43     -11.8385      1.00000
     44     -11.4780      1.00000
     45     -11.4209      1.00000
     46     -10.9861      1.00000
     47     -10.9687      1.00000
     48     -10.7755      1.00000
     49     -10.7411      1.00000
     50     -10.6645      1.00000
     51     -10.6504      1.00000
     52     -10.3777      1.00000
     53      -9.9061      1.00000
     54      -9.9051      1.00000
     55      -9.8307      1.00000
     56      -9.6989      1.00000
     57      -9.4730      1.00000
     58      -9.4326      1.00000
     59      -9.3813      1.00000
     60      -9.3658      1.00000
     61      -9.3130      1.00000
     62      -9.3019      1.00000
     63      -9.0691      1.00000
     64      -9.0361      1.00000
     65      -9.0039      1.00000
     66      -8.9796      1.00000
     67      -8.8820      1.00000
     68      -8.8462      1.00000
     69      -8.8352      1.00000
     70      -8.6605      1.00000
     71      -8.6099      1.00000
     72      -8.3625      1.00000
     73      -8.3266      1.00000
     74      -7.8623      1.00000
     75      -7.8126      1.00000
     76      -7.6857      1.00000
     77      -7.5962      1.00000
     78      -7.5195      1.00000
     79      -7.4830      1.00000
     80      -7.2246      1.00000
     81      -7.0898      1.00000
     82      -7.0615      1.00000
     83      -7.0507      1.00000
     84      -6.9373      1.00000
     85      -6.7569      1.00000
     86      -6.6304      1.00000
     87      -6.5698      1.00000
     88      -6.4640      1.00000
     89      -6.3997      1.00000
     90      -5.8867      1.00000
     91      -5.8675      1.00000
     92      -5.8444      1.00000
     93      -5.7867      1.00000
     94      -5.5838      1.00000
     95      -4.9463      1.00000
     96      -4.9448      1.00000
     97      -4.5907      1.00000
     98      -4.5604      1.00000
     99      -4.4495      1.00000
    100      -4.4117      1.00000
    101      -4.2335      1.00000
    102      -3.9592      1.00000
    103      -3.7015      1.00000
    104      -3.2877      1.00000
    105      -3.1419      1.00000
    106      -2.4896      0.00000
    107      -1.4812      0.00000
    108      -1.4502      0.00000
    109      -1.0545      0.00000
    110      -1.0477      0.00000
    111      -1.0109      0.00000
    112      -1.0045      0.00000
    113      -0.3350      0.00000
    114       0.0278      0.00000
    115       0.0629      0.00000
    116       0.8142      0.00000
    117       0.9453      0.00000
    118       0.9882      0.00000
    119       1.2511      0.00000
    120       1.2616      0.00000
    121       1.3382      0.00000
    122       1.4526      0.00000
    123       1.4609      0.00000
    124       1.5515      0.00000
    125       1.7054      0.00000
    126       1.7618      0.00000
    127       2.0185      0.00000
    128       2.0388      0.00000
    129       2.1135      0.00000
    130       2.1208      0.00000
    131       2.3659      0.00000
    132       2.4039      0.00000
    133       2.4044      0.00000
    134       2.4529      0.00000
    135       2.6098      0.00000
    136       2.7472      0.00000
    137       2.7639      0.00000
    138       2.8271      0.00000
    139       2.9096      0.00000
    140       2.9398      0.00000
    141       3.0059      0.00000
    142       3.0865      0.00000
    143       3.1602      0.00000
    144       3.2041      0.00000
    145       3.2786      0.00000
    146       3.2873      0.00000
    147       3.4809      0.00000
    148       3.4954      0.00000
    149       3.5390      0.00000
    150       3.6758      0.00000
    151       3.7276      0.00000
    152       3.8109      0.00000
    153       3.9899      0.00000
    154       4.0191      0.00000
    155       4.1326      0.00000
    156       4.1401      0.00000
    157       4.2714      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0566      1.00000
      2     -21.8011      1.00000
      3     -21.4469      1.00000
      4     -21.4012      1.00000
      5     -20.7281      1.00000
      6     -20.6543      1.00000
      7     -20.3548      1.00000
      8     -20.2988      1.00000
      9     -20.2857      1.00000
     10     -19.7564      1.00000
     11     -19.2492      1.00000
     12     -19.2337      1.00000
     13     -19.0266      1.00000
     14     -19.0223      1.00000
     15     -18.2057      1.00000
     16     -18.1335      1.00000
     17     -17.6520      1.00000
     18     -17.6479      1.00000
     19     -17.5231      1.00000
     20     -17.4532      1.00000
     21     -17.1675      1.00000
     22     -17.1577      1.00000
     23     -17.0724      1.00000
     24     -16.2131      1.00000
     25     -16.1953      1.00000
     26     -15.7031      1.00000
     27     -15.1570      1.00000
     28     -15.1445      1.00000
     29     -14.8347      1.00000
     30     -14.8274      1.00000
     31     -14.6130      1.00000
     32     -14.5746      1.00000
     33     -14.0405      1.00000
     34     -13.9888      1.00000
     35     -13.1912      1.00000
     36     -13.1451      1.00000
     37     -12.9265      1.00000
     38     -12.9131      1.00000
     39     -12.7298      1.00000
     40     -12.7018      1.00000
     41     -12.3552      1.00000
     42     -12.3464      1.00000
     43     -11.9424      1.00000
     44     -11.3424      1.00000
     45     -11.2815      1.00000
     46     -11.0472      1.00000
     47     -11.0261      1.00000
     48     -10.8839      1.00000
     49     -10.4286      1.00000
     50     -10.3945      1.00000
     51     -10.3118      1.00000
     52     -10.0921      1.00000
     53     -10.0625      1.00000
     54      -9.8946      1.00000
     55      -9.8865      1.00000
     56      -9.8439      1.00000
     57      -9.5364      1.00000
     58      -9.5331      1.00000
     59      -9.4863      1.00000
     60      -9.4199      1.00000
     61      -9.4166      1.00000
     62      -9.3989      1.00000
     63      -9.1031      1.00000
     64      -9.0865      1.00000
     65      -9.0505      1.00000
     66      -8.7616      1.00000
     67      -8.6930      1.00000
     68      -8.6543      1.00000
     69      -8.5563      1.00000
     70      -8.3269      1.00000
     71      -8.3070      1.00000
     72      -8.1378      1.00000
     73      -8.1350      1.00000
     74      -8.0936      1.00000
     75      -8.0696      1.00000
     76      -7.9891      1.00000
     77      -7.9705      1.00000
     78      -7.9619      1.00000
     79      -7.5462      1.00000
     80      -7.2310      1.00000
     81      -7.1671      1.00000
     82      -7.0521      1.00000
     83      -6.9597      1.00000
     84      -6.9560      1.00000
     85      -6.7337      1.00000
     86      -6.7124      1.00000
     87      -6.3616      1.00000
     88      -6.3056      1.00000
     89      -6.1409      1.00000
     90      -6.0127      1.00000
     91      -5.8256      1.00000
     92      -5.5438      1.00000
     93      -5.4912      1.00000
     94      -5.3184      1.00000
     95      -5.2534      1.00000
     96      -5.0598      1.00000
     97      -4.9543      1.00000
     98      -4.9226      1.00000
     99      -4.5186      1.00000
    100      -4.4192      1.00000
    101      -4.2514      1.00000
    102      -4.0594      1.00000
    103      -3.5426      1.00000
    104      -3.4061      1.00000
    105      -3.0733      1.00000
    106      -2.4738      0.00000
    107      -1.5792      0.00000
    108      -1.5353      0.00000
    109      -0.8536      0.00000
    110      -0.7518      0.00000
    111      -0.7324      0.00000
    112      -0.3940      0.00000
    113      -0.3599      0.00000
    114      -0.3520      0.00000
    115      -0.3341      0.00000
    116       0.4436      0.00000
    117       0.4811      0.00000
    118       0.8482      0.00000
    119       1.1807      0.00000
    120       1.2935      0.00000
    121       1.3981      0.00000
    122       1.4478      0.00000
    123       1.5446      0.00000
    124       1.7411      0.00000
    125       1.8183      0.00000
    126       1.8438      0.00000
    127       1.8452      0.00000
    128       1.9868      0.00000
    129       2.1288      0.00000
    130       2.1729      0.00000
    131       2.2824      0.00000
    132       2.4709      0.00000
    133       2.5080      0.00000
    134       2.5808      0.00000
    135       2.6654      0.00000
    136       2.6914      0.00000
    137       2.8150      0.00000
    138       2.9568      0.00000
    139       2.9707      0.00000
    140       3.0931      0.00000
    141       3.1540      0.00000
    142       3.2989      0.00000
    143       3.3161      0.00000
    144       3.4766      0.00000
    145       3.5217      0.00000
    146       3.5690      0.00000
    147       3.6035      0.00000
    148       3.6328      0.00000
    149       3.7034      0.00000
    150       3.7156      0.00000
    151       3.7954      0.00000
    152       3.7997      0.00000
    153       3.8835      0.00000
    154       3.8838      0.00000
    155       3.9246      0.00000
    156       3.9937      0.00000
    157       4.0077      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0821      1.00000
      2     -21.7146      1.00000
      3     -21.5943      1.00000
      4     -21.1199      1.00000
      5     -21.0709      1.00000
      6     -20.5860      1.00000
      7     -20.4752      1.00000
      8     -20.3591      1.00000
      9     -19.8106      1.00000
     10     -19.8105      1.00000
     11     -19.4468      1.00000
     12     -19.4093      1.00000
     13     -18.7374      1.00000
     14     -18.7341      1.00000
     15     -18.3818      1.00000
     16     -18.3390      1.00000
     17     -18.1979      1.00000
     18     -17.4389      1.00000
     19     -17.3627      1.00000
     20     -17.3551      1.00000
     21     -17.2864      1.00000
     22     -16.8926      1.00000
     23     -16.8298      1.00000
     24     -16.6907      1.00000
     25     -15.7495      1.00000
     26     -15.6612      1.00000
     27     -15.3280      1.00000
     28     -15.3180      1.00000
     29     -15.0262      1.00000
     30     -14.6178      1.00000
     31     -14.5673      1.00000
     32     -14.3320      1.00000
     33     -14.2604      1.00000
     34     -13.9036      1.00000
     35     -13.8997      1.00000
     36     -12.9002      1.00000
     37     -12.8750      1.00000
     38     -12.7495      1.00000
     39     -12.7469      1.00000
     40     -12.4571      1.00000
     41     -12.4438      1.00000
     42     -12.0927      1.00000
     43     -12.0453      1.00000
     44     -11.3741      1.00000
     45     -11.3731      1.00000
     46     -11.3074      1.00000
     47     -10.7020      1.00000
     48     -10.6681      1.00000
     49     -10.3929      1.00000
     50     -10.3450      1.00000
     51     -10.3260      1.00000
     52     -10.2492      1.00000
     53     -10.2305      1.00000
     54     -10.1828      1.00000
     55     -10.1110      1.00000
     56      -9.8218      1.00000
     57      -9.6297      1.00000
     58      -9.3882      1.00000
     59      -9.2783      1.00000
     60      -9.1826      1.00000
     61      -9.1588      1.00000
     62      -9.1413      1.00000
     63      -9.1073      1.00000
     64      -9.0944      1.00000
     65      -9.0369      1.00000
     66      -8.9266      1.00000
     67      -8.8777      1.00000
     68      -8.8686      1.00000
     69      -8.5997      1.00000
     70      -8.5847      1.00000
     71      -8.5151      1.00000
     72      -8.3198      1.00000
     73      -8.2607      1.00000
     74      -7.9391      1.00000
     75      -7.9170      1.00000
     76      -7.6984      1.00000
     77      -7.6350      1.00000
     78      -7.6045      1.00000
     79      -7.5595      1.00000
     80      -7.4434      1.00000
     81      -7.4276      1.00000
     82      -7.2305      1.00000
     83      -7.1435      1.00000
     84      -6.6778      1.00000
     85      -6.6515      1.00000
     86      -6.5431      1.00000
     87      -6.5194      1.00000
     88      -6.1536      1.00000
     89      -6.1164      1.00000
     90      -5.9976      1.00000
     91      -5.9522      1.00000
     92      -5.9400      1.00000
     93      -5.4868      1.00000
     94      -5.3041      1.00000
     95      -5.1814      1.00000
     96      -5.0478      1.00000
     97      -4.9048      1.00000
     98      -4.5963      1.00000
     99      -4.5736      1.00000
    100      -4.4270      1.00000
    101      -4.2675      1.00000
    102      -4.1427      1.00000
    103      -3.5635      1.00000
    104      -3.3939      1.00000
    105      -2.9761      1.00000
    106      -2.4808      0.00000
    107      -1.8941      0.00000
    108      -1.0206      0.00000
    109      -0.9601      0.00000
    110      -0.9385      0.00000
    111      -0.6592      0.00000
    112      -0.6532      0.00000
    113      -0.5555      0.00000
    114      -0.5203      0.00000
    115       0.4368      0.00000
    116       0.4565      0.00000
    117       0.5456      0.00000
    118       0.8392      0.00000
    119       1.1250      0.00000
    120       1.1507      0.00000
    121       1.1955      0.00000
    122       1.3301      0.00000
    123       1.6408      0.00000
    124       1.7225      0.00000
    125       1.8140      0.00000
    126       1.8654      0.00000
    127       1.9833      0.00000
    128       2.0634      0.00000
    129       2.0952      0.00000
    130       2.2726      0.00000
    131       2.3199      0.00000
    132       2.3615      0.00000
    133       2.5416      0.00000
    134       2.6435      0.00000
    135       2.7559      0.00000
    136       2.8042      0.00000
    137       2.8326      0.00000
    138       2.8444      0.00000
    139       2.8889      0.00000
    140       3.0618      0.00000
    141       3.1154      0.00000
    142       3.1813      0.00000
    143       3.2486      0.00000
    144       3.3000      0.00000
    145       3.4036      0.00000
    146       3.4378      0.00000
    147       3.5180      0.00000
    148       3.5996      0.00000
    149       3.6077      0.00000
    150       3.7775      0.00000
    151       3.8075      0.00000
    152       3.8688      0.00000
    153       3.9332      0.00000
    154       3.9494      0.00000
    155       4.0417      0.00000
    156       4.0645      0.00000
    157       4.1290      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0114      1.00000
      2     -21.8185      1.00000
      3     -21.6693      1.00000
      4     -21.1340      1.00000
      5     -20.7859      1.00000
      6     -20.7395      1.00000
      7     -20.2421      1.00000
      8     -20.1950      1.00000
      9     -20.0062      1.00000
     10     -19.9999      1.00000
     11     -19.7123      1.00000
     12     -19.5961      1.00000
     13     -18.6436      1.00000
     14     -18.5221      1.00000
     15     -18.1065      1.00000
     16     -18.0517      1.00000
     17     -17.8722      1.00000
     18     -17.8640      1.00000
     19     -17.5716      1.00000
     20     -17.5239      1.00000
     21     -17.0001      1.00000
     22     -16.9749      1.00000
     23     -16.8949      1.00000
     24     -16.8635      1.00000
     25     -15.8458      1.00000
     26     -15.6302      1.00000
     27     -15.5921      1.00000
     28     -15.5813      1.00000
     29     -14.9798      1.00000
     30     -14.3041      1.00000
     31     -14.2594      1.00000
     32     -14.0256      1.00000
     33     -13.7117      1.00000
     34     -13.6984      1.00000
     35     -13.5742      1.00000
     36     -13.5373      1.00000
     37     -13.3612      1.00000
     38     -13.3115      1.00000
     39     -13.0945      1.00000
     40     -12.3788      1.00000
     41     -11.9299      1.00000
     42     -11.8700      1.00000
     43     -11.8348      1.00000
     44     -11.7391      1.00000
     45     -11.4134      1.00000
     46     -11.4031      1.00000
     47     -10.8860      1.00000
     48     -10.8648      1.00000
     49     -10.5661      1.00000
     50     -10.4503      1.00000
     51     -10.2799      1.00000
     52      -9.9960      1.00000
     53      -9.9640      1.00000
     54      -9.8874      1.00000
     55      -9.7719      1.00000
     56      -9.7306      1.00000
     57      -9.7182      1.00000
     58      -9.5443      1.00000
     59      -9.5257      1.00000
     60      -9.5084      1.00000
     61      -9.4919      1.00000
     62      -9.1910      1.00000
     63      -9.1253      1.00000
     64      -8.8197      1.00000
     65      -8.7979      1.00000
     66      -8.7366      1.00000
     67      -8.7366      1.00000
     68      -8.6618      1.00000
     69      -8.4489      1.00000
     70      -8.4384      1.00000
     71      -8.3229      1.00000
     72      -8.2950      1.00000
     73      -8.2054      1.00000
     74      -8.1952      1.00000
     75      -8.1211      1.00000
     76      -8.0655      1.00000
     77      -7.8132      1.00000
     78      -7.7874      1.00000
     79      -7.6810      1.00000
     80      -7.5577      1.00000
     81      -7.3218      1.00000
     82      -7.2813      1.00000
     83      -6.7881      1.00000
     84      -6.6496      1.00000
     85      -6.6351      1.00000
     86      -6.5054      1.00000
     87      -6.3167      1.00000
     88      -6.2284      1.00000
     89      -6.2098      1.00000
     90      -6.0553      1.00000
     91      -5.7668      1.00000
     92      -5.5848      1.00000
     93      -5.5130      1.00000
     94      -5.4417      1.00000
     95      -5.2732      1.00000
     96      -4.9670      1.00000
     97      -4.9664      1.00000
     98      -4.9248      1.00000
     99      -4.6144      1.00000
    100      -4.4305      1.00000
    101      -4.2552      1.00000
    102      -4.2276      1.00000
    103      -3.4952      1.00000
    104      -3.4511      1.00000
    105      -2.7864      1.00000
    106      -2.4777      0.00000
    107      -2.1449      0.00000
    108      -0.9347      0.00000
    109      -0.9237      0.00000
    110      -0.8901      0.00000
    111      -0.8860      0.00000
    112      -0.2320      0.00000
    113      -0.2317      0.00000
    114      -0.0612      0.00000
    115      -0.0491      0.00000
    116       0.2377      0.00000
    117       0.2621      0.00000
    118       0.7708      0.00000
    119       0.8812      0.00000
    120       0.9224      0.00000
    121       1.0545      0.00000
    122       1.3434      0.00000
    123       1.6885      0.00000
    124       1.7264      0.00000
    125       1.8307      0.00000
    126       2.0022      0.00000
    127       2.0401      0.00000
    128       2.1459      0.00000
    129       2.1585      0.00000
    130       2.3153      0.00000
    131       2.4250      0.00000
    132       2.4919      0.00000
    133       2.5487      0.00000
    134       2.7801      0.00000
    135       2.8639      0.00000
    136       2.9987      0.00000
    137       3.0465      0.00000
    138       3.0598      0.00000
    139       3.0700      0.00000
    140       3.0958      0.00000
    141       3.1012      0.00000
    142       3.1885      0.00000
    143       3.2447      0.00000
    144       3.3169      0.00000
    145       3.4141      0.00000
    146       3.4615      0.00000
    147       3.4744      0.00000
    148       3.5046      0.00000
    149       3.5581      0.00000
    150       3.5771      0.00000
    151       3.6121      0.00000
    152       3.6517      0.00000
    153       3.7005      0.00000
    154       3.8929      0.00000
    155       3.9841      0.00000
    156       4.0255      0.00000
    157       4.0309      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8251   -2.8457   -2.2080    2.8793   -0.6634   16.9844    0.1616    0.1495    0.2222   -0.3666
x    -3.1636    0.1312   -0.1157    0.0277    0.0269   -2.9490   -0.0451   -0.0197    0.0227   -0.0090
x    -0.0957   -0.0037   -0.0001   -0.0008    0.0025   -0.0239    0.0007   -0.0004    0.0002    0.0002
x    -0.0036    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8251    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036    0.0000    0.0013    0.0008    0.0001   -0.0957   -0.0184    0.0604   -0.0359
y     0.0936   -3.1636   -0.4061    0.0499   -1.2977   -0.4616
z   201.8251    1.1526    0.0663    0.0373    0.0138    0.0803   -0.0016   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.1109   -0.0004   -0.0001    0.0000   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0014    0.0000    0.0000    0.0000
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -17.1292
z    -0.2754    0.0097    0.0328    0.0844   -0.0877    0.0004
 total charge-density along one line
x   210.0000   -4.5016   -3.7695    5.7100   -1.8883   16.9630    1.7924   -0.4584   -0.2012    0.1700
x    -2.7701    0.0361   -0.0375    0.0162    0.0215   -2.2380   -0.0337   -0.0158    0.0231   -0.0104
x    -0.0861   -0.0034   -0.0001   -0.0007    0.0022   -0.0358    0.0011   -0.0005    0.0001    0.0002
x    -0.0059    0.0000    0.0001   -0.0003    0.0001    0.0013    0.0002   -0.0001    0.0000    0.0001
x    -0.0004    0.0000   -0.0001    0.0000    0.0000   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.8065    6.8872   -4.6195    2.5270   16.9631    0.5539   -0.0958   -0.0421    0.0525
y    -2.7701   -0.0483    0.0303   -0.0295    0.0420   -2.2380   -0.0658    0.0289   -0.0187    0.0139
y    -0.0861   -0.0010    0.0000   -0.0001    0.0007   -0.0358   -0.0014    0.0004   -0.0003    0.0004
y    -0.0059    0.0001   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -205.2988  192.5044 -174.8407  155.8480 -137.9299  121.8459 -107.1487   93.0488  -79.1198
z    65.5370  -52.8864   41.7895  -32.5995   25.3016  -19.6046   15.1208  -11.5185    8.5886   -6.2263
z     4.3736   -2.9687    1.9289   -1.1628    0.5926   -0.1676   -0.1382    0.3393   -0.4518    0.4983
z    -0.5042    0.4907   -0.4689    0.4413   -0.4058    0.3613   -0.3105    0.2588   -0.2121    0.1736
z    -0.1435    0.1198   -0.1000    0.0829   -0.0683    0.0567   -0.0478    0.0410   -0.0355    0.0304
z    -0.0257    0.0215   -0.0180    0.0152   -0.0128    0.0105   -0.0082    0.0062   -0.0045    0.0032
z    -0.0022    0.0014   -0.0006    0.0000    0.0005   -0.0007    0.0008   -0.0008    0.0007   -0.0007
z     0.0006   -0.0005    0.0003   -0.0001   -0.0001    0.0002   -0.0002    0.0003   -0.0004    0.0004
z    -0.0004    0.0004   -0.0003    0.0003   -0.0002    0.0002   -0.0001    0.0001    0.0000   -0.0001
z     0.0001   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0002   -0.0002    0.0001   -0.0001
z     0.0001   -0.0001    0.0000    0.0000    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0001   -0.0001
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.971   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.998   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.016   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.998   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.971   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.971   0.000   0.000   0.000   0.000   0.197   0.000   0.000
  0.000 -10.998   0.000   0.000   0.000   0.000   0.201   0.000
  0.000   0.000 -11.016   0.000   0.000   0.000   0.000   0.203
  0.000   0.000   0.000 -10.998   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -10.971   0.000   0.000   0.000
  0.197   0.000   0.000   0.000   0.000   0.176   0.000   0.000
  0.000   0.201   0.000   0.000   0.000   0.000   0.176   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.176
  0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.030   0.000   0.000   0.000   0.000  -0.005   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000
  0.000  -0.022   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000  -0.020   0.000   0.000   0.000   0.000   0.003
  0.000   0.000   0.000  -0.022   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.828   0.000  -0.002   0.000   0.013   0.180   0.000   0.001   0.000  -0.006  -0.005  -0.001   0.000  -0.002   0.000   0.000
  0.000   1.896   0.000  -0.031   0.000   0.000   0.126   0.000   0.015   0.000   0.000   0.000   0.084   0.000  -0.012   0.021
 -0.002   0.000   1.898   0.000  -0.001   0.001   0.000   0.217   0.000   0.000  -0.248   0.038   0.000  -0.029   0.000   0.000
  0.000  -0.031   0.000   1.879   0.000   0.000   0.015   0.000   0.135   0.000   0.000   0.000  -0.012   0.000   0.078   0.000
  0.013   0.000  -0.001   0.000   1.821  -0.006   0.000   0.000   0.000   0.183  -0.005   0.000   0.000  -0.001   0.000   0.000
  0.180   0.000   0.001   0.000  -0.006   0.072   0.000   0.000   0.000   0.002   0.002   0.000   0.000   0.001   0.000   0.000
  0.000   0.126   0.000   0.015   0.000   0.000   0.353   0.000  -0.007   0.000   0.000   0.000  -0.149   0.000   0.006   0.009
  0.001   0.000   0.217   0.000   0.000   0.000   0.000   0.158   0.000   0.000   0.133  -0.144   0.000  -0.084   0.000   0.000
  0.000   0.015   0.000   0.135   0.000   0.000  -0.007   0.000   0.349   0.000   0.000   0.000   0.006   0.000  -0.146   0.000
 -0.006   0.000   0.000   0.000   0.183   0.002   0.000   0.000   0.000   0.071   0.002   0.000   0.000   0.000   0.000   0.000
 -0.005   0.000  -0.248   0.000  -0.005   0.002   0.000   0.133   0.000   0.002   0.481  -0.285   0.000  -0.151   0.000   0.000
 -0.001   0.000   0.038   0.000   0.000   0.000   0.000  -0.144   0.000   0.000  -0.285   0.240   0.000   0.121   0.000   0.000
  0.000   0.084   0.000  -0.012   0.000   0.000  -0.149   0.000   0.006   0.000   0.000   0.000   0.078   0.000  -0.004  -0.002
 -0.002   0.000  -0.029   0.000  -0.001   0.001   0.000  -0.084   0.000   0.000  -0.151   0.121   0.000   0.065   0.000   0.000
  0.000  -0.012   0.000   0.078   0.000   0.000   0.006   0.000  -0.146   0.000   0.000   0.000  -0.004   0.000   0.076   0.000
  0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.010   0.000   0.000   0.010  -0.011   0.000  -0.006   0.000   0.000
  0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.246   0.157   8.250   8.652
  2        0.863   1.782   0.000   2.646
  3        0.863   1.781   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.781   0.000   2.645
  7        0.863   1.781   0.000   2.645
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.616
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.644
 12        0.863   1.781   0.000   2.644
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.620
 15        0.859   1.761   0.000   2.620
 16        0.863   1.781   0.000   2.644
 17        0.863   1.781   0.000   2.644
 18        0.863   1.782   0.000   2.645
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.651
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.646
 23        0.863   1.778   0.000   2.640
 24        0.863   1.783   0.000   2.646
 25        0.863   1.782   0.000   2.646
 26        0.863   1.782   0.000   2.646
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.651
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.645
 31        0.863   1.781   0.000   2.644
 32        0.863   1.781   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.620
 35        0.863   1.782   0.000   2.645
 36        0.863   1.781   0.000   2.644
 37        0.863   1.781   0.000   2.644
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.616
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.645
 42        0.863   1.781   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.781   0.000   2.643
 46        0.863   1.782   0.000   2.646
 47        0.863   1.782   0.000   2.646
 48        0.863   1.782   0.000   2.646
 49        0.863   1.783   0.000   2.646
 50        0.863   1.778   0.000   2.640
 51        0.863   1.783   0.000   2.646
------------------------------------------------
tot       43.365  89.145   8.250 140.759
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


--------------------------------------------------------------------------------------------------------


    CHARGE:  VPU time   75.61: CPU time   19.38
    FORLOC:  VPU time    0.98: CPU time    0.98
    FORNL :  VPU time  269.90: CPU time   67.93
    STRESS:  VPU time  808.96: CPU time  205.35
    FORCOR:  VPU time    7.42: CPU time    7.42
    FORHAR:  VPU time    1.81: CPU time    1.81
    MIXING:  VPU time    0.13: CPU time    0.13
 d Force = 0.4610470E-05[-0.194E-06, 0.942E-05]  d Energy = 0.8014409E-05-0.340E-05
 d Force = 0.1911477E+00[ 0.191E+00, 0.191E+00]  d Ewald  = 0.1054670E+01-0.864E+00


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.458774 eV

  energy  without entropy=     -462.458774  energy(sigma->0) =     -462.458774
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40850.59  40850.59 -47693.45      0.00      0.00      0.00
  Hartree  40307.71  40307.71 -39683.85      0.00      0.00      0.00
  E(xc)     -773.49   -773.49   -801.57      0.00      0.00      0.00
  Local   -83429.25 -83429.25  84697.82      0.00      0.00      0.00
  n-local   -221.18   -221.00   -215.13     -0.13      0.00      0.00
  augment     20.46     20.46     22.30      0.00      0.00      0.00
  Kinetic   3149.99   3153.48   3581.00     -6.29      0.00      0.00
  -------------------------------------------------------------------------------------
  Total       -0.68     -0.68     -0.22      0.00      0.00      0.00
  in kB       -0.41     -0.41     -0.13      0.00      0.00      0.00
  external pressure =       -0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.361656807  0.000001550  0.000000000     0.080895299  0.046704979  0.000000000
    -6.180833711 10.705505106  0.000000000    -0.000000012  0.093409878  0.000000000
     0.000000000  0.000000000 19.934304632     0.000000000  0.000000000  0.050164780

  length of vectors
    12.361656807 12.361656237 19.934304632     0.093409874  0.093409878  0.050164780


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.627E-06 0.373E-06 -.109E+04   0.320E-05 -.175E-04 0.109E+04   0.397E-22 -.106E-21 0.129E+00   -.108E-08 0.622E-09 -.837E-02
   0.103E+01 0.881E+01 0.119E+02   -.104E+01 -.887E+01 -.119E+02   0.465E-02 0.598E-01 0.140E-02   -.948E-03 0.775E-04 0.345E-03
   0.125E+02 0.154E+02 0.179E+02   -.125E+02 -.155E+02 -.178E+02   0.459E-01 0.149E+00 -.305E-01   -.604E-03 0.302E-03 0.489E-03
   0.196E+02 0.310E+01 0.179E+02   -.197E+02 -.307E+01 -.178E+02   0.152E+00 -.347E-01 -.305E-01   -.427E-04 -.671E-03 0.493E-03
   0.815E+01 -.351E+01 0.119E+02   -.820E+01 0.353E+01 -.119E+02   0.541E-01 -.259E-01 0.140E-02   -.406E-03 -.865E-03 0.350E-03
   -.232E-04 0.414E-04 0.955E+01   0.111E-03 -.651E-04 -.956E+01   -.651E-18 -.867E-18 0.157E-01   -.571E-08 -.502E-05 -.137E-03
   -.103E+01 0.881E+01 0.119E+02   0.104E+01 -.887E+01 -.119E+02   -.465E-02 0.598E-01 0.140E-02   0.947E-03 0.776E-04 0.345E-03
   -.441E-04 0.322E+02 0.273E+02   0.108E-03 -.329E+02 -.275E+02   -.341E-06 0.687E+00 0.197E+00   -.174E-07 0.237E-03 0.193E-03
   0.428E+02 0.247E+02 0.680E+02   -.439E+02 -.254E+02 -.699E+02   0.110E+01 0.637E+00 0.188E+01   0.171E-02 0.987E-03 0.671E-03
   0.279E+02 -.161E+02 0.273E+02   -.285E+02 0.165E+02 -.275E+02   0.595E+00 -.344E+00 0.197E+00   0.202E-03 -.122E-03 0.196E-03
   0.711E+01 -.530E+01 0.119E+02   -.716E+01 0.534E+01 -.119E+02   0.494E-01 -.339E-01 0.140E-02   0.541E-03 0.776E-03 0.346E-03
   -.815E+00 -.470E+00 0.110E+02   0.800E+00 0.462E+00 -.110E+02   0.216E-01 0.125E-01 0.566E-02   0.467E-04 0.264E-04 0.226E-03
   -.125E+02 0.154E+02 0.179E+02   0.125E+02 -.155E+02 -.178E+02   -.459E-01 0.149E+00 -.305E-01   0.604E-03 0.302E-03 0.489E-03
   -.428E+02 0.247E+02 0.680E+02   0.439E+02 -.254E+02 -.699E+02   -.110E+01 0.637E+00 0.188E+01   -.171E-02 0.987E-03 0.671E-03
   0.934E-05 -.494E+02 0.680E+02   0.613E-04 0.507E+02 -.699E+02   0.631E-06 -.127E+01 0.188E+01   -.521E-07 -.198E-02 0.670E-03
   0.711E+01 -.185E+02 0.179E+02   -.721E+01 0.186E+02 -.178E+02   0.106E+00 -.114E+00 -.305E-01   0.561E-03 0.368E-03 0.487E-03
   -.775E-04 -.547E+01 0.102E+02   0.122E-04 0.549E+01 -.102E+02   0.946E-08 -.191E-01 -.892E-02   -.797E-07 -.256E-03 0.265E-04
   -.474E+01 0.274E+01 0.102E+02   0.476E+01 -.275E+01 -.102E+02   -.165E-01 0.954E-02 -.892E-02   -.222E-03 0.131E-03 0.288E-04
   -.196E+02 0.310E+01 0.179E+02   0.197E+02 -.307E+01 -.178E+02   -.152E+00 -.347E-01 -.305E-01   0.430E-04 -.671E-03 0.493E-03
   -.279E+02 -.161E+02 0.273E+02   0.285E+02 0.165E+02 -.275E+02   -.595E+00 -.344E+00 0.197E+00   -.202E-03 -.122E-03 0.196E-03
   -.711E+01 -.185E+02 0.179E+02   0.721E+01 0.186E+02 -.178E+02   -.106E+00 -.114E+00 -.305E-01   -.561E-03 0.368E-03 0.487E-03
   0.815E+00 -.470E+00 0.110E+02   -.800E+00 0.462E+00 -.110E+02   -.216E-01 0.125E-01 0.566E-02   -.468E-04 0.266E-04 0.226E-03
   0.474E+01 0.274E+01 0.102E+02   -.476E+01 -.275E+01 -.102E+02   0.165E-01 0.954E-02 -.892E-02   0.222E-03 0.132E-03 0.288E-04
   -.497E-04 0.941E+00 0.110E+02   0.821E-04 -.923E+00 -.110E+02   0.124E-07 -.250E-01 0.566E-02   0.165E-06 -.523E-04 0.232E-03
   -.815E+01 -.351E+01 0.119E+02   0.820E+01 0.353E+01 -.119E+02   -.541E-01 -.259E-01 0.140E-02   0.406E-03 -.865E-03 0.350E-03
   -.711E+01 -.530E+01 0.119E+02   0.716E+01 0.534E+01 -.119E+02   -.494E-01 -.339E-01 0.140E-02   -.541E-03 0.777E-03 0.346E-03
   0.711E+01 0.185E+02 0.179E+02   -.721E+01 -.186E+02 -.178E+02   0.106E+00 0.114E+00 -.305E-01   0.561E-03 -.368E-03 0.487E-03
   0.279E+02 0.161E+02 0.273E+02   -.285E+02 -.165E+02 -.275E+02   0.595E+00 0.344E+00 0.197E+00   0.202E-03 0.122E-03 0.196E-03
   0.196E+02 -.310E+01 0.179E+02   -.197E+02 0.307E+01 -.178E+02   0.152E+00 0.347E-01 -.305E-01   -.430E-04 0.671E-03 0.493E-03
   0.474E+01 -.274E+01 0.102E+02   -.476E+01 0.275E+01 -.102E+02   0.165E-01 -.954E-02 -.892E-02   0.222E-03 -.132E-03 0.288E-04
   0.273E-04 0.547E+01 0.102E+02   -.530E-04 -.549E+01 -.102E+02   -.946E-08 0.191E-01 -.892E-02   0.782E-07 0.256E-03 0.265E-04
   -.711E+01 0.185E+02 0.179E+02   0.721E+01 -.186E+02 -.178E+02   -.106E+00 0.114E+00 -.305E-01   -.561E-03 -.368E-03 0.487E-03
   -.145E-04 0.494E+02 0.680E+02   -.699E-04 -.507E+02 -.699E+02   -.631E-06 0.127E+01 0.188E+01   0.507E-07 0.198E-02 0.670E-03
   0.428E+02 -.247E+02 0.680E+02   -.439E+02 0.254E+02 -.699E+02   0.110E+01 -.637E+00 0.188E+01   0.171E-02 -.987E-03 0.671E-03
   0.125E+02 -.154E+02 0.179E+02   -.125E+02 0.155E+02 -.178E+02   0.459E-01 -.149E+00 -.305E-01   -.604E-03 -.302E-03 0.489E-03
   0.815E+00 0.470E+00 0.110E+02   -.800E+00 -.462E+00 -.110E+02   -.216E-01 -.125E-01 0.566E-02   -.466E-04 -.263E-04 0.226E-03
   -.711E+01 0.530E+01 0.119E+02   0.716E+01 -.534E+01 -.119E+02   -.494E-01 0.339E-01 0.140E-02   -.541E-03 -.777E-03 0.346E-03
   -.279E+02 0.161E+02 0.273E+02   0.285E+02 -.165E+02 -.275E+02   -.595E+00 0.344E+00 0.197E+00   -.202E-03 0.122E-03 0.196E-03
   -.428E+02 -.247E+02 0.680E+02   0.439E+02 0.254E+02 -.699E+02   -.110E+01 -.637E+00 0.188E+01   -.171E-02 -.987E-03 0.671E-03
   0.740E-04 -.322E+02 0.273E+02   -.490E-04 0.329E+02 -.275E+02   0.341E-06 -.687E+00 0.197E+00   0.153E-07 -.237E-03 0.193E-03
   0.103E+01 -.881E+01 0.119E+02   -.104E+01 0.887E+01 -.119E+02   0.465E-02 -.598E-01 0.140E-02   -.947E-03 -.775E-04 0.345E-03
   0.658E-05 -.974E-05 0.955E+01   -.120E-03 0.376E-04 -.956E+01   0.239E-17 0.867E-18 0.157E-01   0.322E-08 0.503E-05 -.137E-03
   -.815E+01 0.351E+01 0.119E+02   0.820E+01 -.353E+01 -.119E+02   -.541E-01 0.259E-01 0.140E-02   0.406E-03 0.865E-03 0.350E-03
   -.196E+02 -.310E+01 0.179E+02   0.197E+02 0.307E+01 -.178E+02   -.152E+00 0.347E-01 -.305E-01   0.428E-04 0.671E-03 0.493E-03
   -.125E+02 -.154E+02 0.179E+02   0.125E+02 0.155E+02 -.178E+02   -.459E-01 -.149E+00 -.305E-01   0.604E-03 -.302E-03 0.489E-03
   -.103E+01 -.881E+01 0.119E+02   0.104E+01 0.887E+01 -.119E+02   -.465E-02 -.598E-01 0.140E-02   0.948E-03 -.775E-04 0.345E-03
   0.711E+01 0.530E+01 0.119E+02   -.716E+01 -.534E+01 -.119E+02   0.494E-01 0.339E-01 0.140E-02   0.541E-03 -.777E-03 0.346E-03
   0.815E+01 0.351E+01 0.119E+02   -.820E+01 -.353E+01 -.119E+02   0.541E-01 0.259E-01 0.140E-02   -.406E-03 0.865E-03 0.350E-03
   0.484E-04 -.941E+00 0.110E+02   -.825E-04 0.923E+00 -.110E+02   -.124E-07 0.250E-01 0.566E-02   -.165E-06 0.522E-04 0.232E-03
   -.474E+01 -.274E+01 0.102E+02   0.476E+01 0.275E+01 -.102E+02   -.165E-01 -.954E-02 -.892E-02   -.222E-03 -.132E-03 0.288E-04
   -.815E+00 0.470E+00 0.110E+02   0.800E+00 -.462E+00 -.110E+02   0.216E-01 -.125E-01 0.566E-02   0.467E-04 -.266E-04 0.226E-03
 -----------------------------------------------------------------------------------------------
   -.235E-03 0.614E-03 -.122E+02   0.236E-12 -.101E-12 0.554E-12   -.482E-15 0.342E-15 0.122E+02   -.424E-08 -.269E-08 0.812E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23616      4.99590     11.93613         0.000000      0.000000     -0.009980
      6.18016     10.70313      9.95681        -0.004578      0.001452     -0.003947
     11.12234      2.13617      9.96502        -0.004366      0.005574     -0.000722
      9.88348      4.28194      9.96502         0.002644     -0.006568     -0.000722
      8.65077      6.42392      9.95681        -0.001031     -0.004691     -0.003947
      7.41699      8.56441      9.95456         0.000000      0.000000      0.001917
     -3.70784     10.70313      9.95681         0.004578      0.001452     -0.003947
      1.23616      2.12751      9.97749         0.000000     -0.004057      0.004984
     -0.01415      4.27403     10.00928        -0.000186     -0.000107      0.007580
     -1.24794      6.43010      9.97749        -0.003513      0.002028      0.004984
     -2.47406      8.56616      9.95681         0.003547      0.003238     -0.003947
     -1.23650     10.70532      9.95480         0.006657      0.003843     -0.002748
      3.71164      2.13617      9.96502         0.004366      0.005574     -0.000722
      2.48648      4.27403     10.00928         0.000186     -0.000107      0.007580
      1.23616      6.43964     10.00928         0.000000      0.000214      0.007580
     -0.00270      8.56959      9.96502         0.007011      0.000994     -0.000722
      7.41699      0.00105      9.95594         0.000000      0.004597      0.000546
      6.18174      2.14058      9.95594         0.003981     -0.002299      0.000546
      4.95050      4.28194      9.96502        -0.002644     -0.006568     -0.000722
      3.72027      6.43010      9.97749         0.003513      0.002028      0.004984
      2.47502      8.56959      9.96502        -0.007011      0.000994     -0.000722
      3.70882     10.70532      9.95480        -0.006657      0.003843     -0.002748
      8.65225      2.14058      9.95594        -0.003981     -0.002299      0.000546
      7.41699      4.28258      9.95480         0.000000     -0.007687     -0.002748
      6.18321      6.42392      9.95681         0.001031     -0.004691     -0.003947
      4.94638      8.56617      9.95681        -0.003547      0.003238     -0.003947
     -0.00270      1.42221      9.96502         0.007011     -0.000994     -0.000722
     -1.24794      3.56170      9.97749        -0.003513     -0.002028      0.004984
     -2.47817      5.70986      9.96502         0.002644      0.006568     -0.000722
     -3.70941      7.85123      9.95594        -0.003981      0.002299      0.000546
     -4.94467      9.99075      9.95594         0.000000     -0.004597      0.000546
      2.47503      1.42221      9.96502        -0.007011     -0.000994     -0.000722
      1.23616      3.55216     10.00928         0.000000     -0.000214      0.007580
     -0.01415      5.71777     10.00928        -0.000186      0.000107      0.007580
     -1.23932      7.85563      9.96502        -0.004366     -0.005574     -0.000722
     -2.47201      9.99199      9.95480        -0.006657     -0.003843     -0.002748
      4.94639      1.42564      9.95681        -0.003547     -0.003238     -0.003947
      3.72027      3.56171      9.97749         0.003513     -0.002028      0.004984
      2.48648      5.71777     10.00928         0.000186      0.000107      0.007580
      1.23616      7.86430      9.97749         0.000000      0.004057      0.004984
     -0.00067      9.99418      9.95681        -0.004578     -0.001452     -0.003947
      7.41699      1.42740      9.95456         0.000000      0.000000      0.001917
      6.18321      3.56789      9.95681         0.001031      0.004691     -0.003947
      4.95050      5.70986      9.96502        -0.002644      0.006568     -0.000722
      3.71164      7.85563      9.96502         0.004366     -0.005574     -0.000722
      2.47299      9.99418      9.95681         0.004578     -0.001452     -0.003947
      9.88760      1.42564      9.95681         0.003547     -0.003238     -0.003947
      8.65077      3.56789      9.95681        -0.001031      0.004691     -0.003947
      7.41699      5.70923      9.95480         0.000000      0.007687     -0.002748
      6.18174      7.85123      9.95594         0.003981      0.002299      0.000546
      4.94433      9.99199      9.95480         0.006657     -0.003843     -0.002748
 -----------------------------------------------------------------------------------
    total drift:                               -0.000235      0.000614      0.012127


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  VPU time 3273.13: CPU time  871.37
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.246   0.157   8.250   8.652
  2        0.863   1.782   0.000   2.646
  3        0.863   1.781   0.000   2.643
  4        0.863   1.780   0.000   2.642
  5        0.863   1.782   0.000   2.645
  6        0.863   1.781   0.000   2.645
  7        0.863   1.781   0.000   2.645
  8        0.862   1.787   0.000   2.649
  9        0.859   1.757   0.000   2.616
 10        0.862   1.786   0.000   2.648
 11        0.863   1.781   0.000   2.644
 12        0.863   1.781   0.000   2.644
 13        0.863   1.782   0.000   2.645
 14        0.859   1.761   0.000   2.620
 15        0.859   1.761   0.000   2.620
 16        0.863   1.781   0.000   2.644
 17        0.863   1.781   0.000   2.644
 18        0.863   1.782   0.000   2.645
 19        0.863   1.784   0.000   2.647
 20        0.862   1.789   0.000   2.651
 21        0.863   1.784   0.000   2.647
 22        0.863   1.783   0.000   2.646
 23        0.863   1.778   0.000   2.640
 24        0.863   1.783   0.000   2.646
 25        0.863   1.782   0.000   2.646
 26        0.863   1.782   0.000   2.646
 27        0.863   1.784   0.000   2.647
 28        0.862   1.789   0.000   2.651
 29        0.863   1.784   0.000   2.647
 30        0.863   1.782   0.000   2.645
 31        0.863   1.781   0.000   2.644
 32        0.863   1.781   0.000   2.644
 33        0.859   1.761   0.000   2.620
 34        0.859   1.761   0.000   2.620
 35        0.863   1.782   0.000   2.645
 36        0.863   1.781   0.000   2.644
 37        0.863   1.781   0.000   2.644
 38        0.862   1.786   0.000   2.648
 39        0.859   1.757   0.000   2.616
 40        0.862   1.787   0.000   2.649
 41        0.863   1.781   0.000   2.645
 42        0.863   1.781   0.000   2.645
 43        0.863   1.782   0.000   2.645
 44        0.863   1.780   0.000   2.642
 45        0.863   1.781   0.000   2.643
 46        0.863   1.782   0.000   2.646
 47        0.863   1.782   0.000   2.646
 48        0.863   1.782   0.000   2.646
 49        0.863   1.783   0.000   2.646
 50        0.863   1.778   0.000   2.640
 51        0.863   1.783   0.000   2.646
------------------------------------------------
tot       43.365  89.145   8.250 140.759
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
 BZINTS: Fermi energy: -2.729336;210.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    53114.090
                            User time (sec):    51705.530
                          System time (sec):     1408.560
                         Elapsed time (sec):    14066.991
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:    759355762
                          Major page faults:            0
                 Voluntary context switches:       215572
